TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety which bears a sulfonyl group at ring position 4.

Sulfonylanilines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Anilines

Calculated Property

kind Value Source
logP 1.93 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.32e-02 g/l ALOGPS
logP 1.65 ChemAxon
IUPAC Name tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate ChemAxon
Traditional IUPAC Name tert-butyl 4-{[4-(but-2-yn-1-ylamino)benzenesulfonyl]methyl}-4-(hydroxycarbamoyl)piperidine-1-carboxylate ChemAxon
Molecular Weight 465.563 ChemAxon
Monoisotopic Weight 465.193356429 ChemAxon
SMILES CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO ChemAxon
Molecular Formula C22H31N3O6S ChemAxon
InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26) ChemAxon
InChIKey InChIKey=RXFCFGLSOUOCEA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 125.04 ChemAxon
Refractivity 122.92 ChemAxon
Polarizability 49.54 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 8.83 ChemAxon
pKa (strongest basic) 0.91 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Collagenase 3 : in Human