5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid

C31H35ClN2O7S2 — CID 68838826

IUPAC5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
SMILESO=C(COc1c(C(=O)O)sc(-c2cccc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)c2)c1Cl)OC1CCCCC1
InChIInChI=1S/C31H35ClN2O7S2/c32-27-28(40-19-26(35)41-25-12-5-2-6-13-25)30(31(36)37)42-29(27)22-10-7-11-24(18-22)34(23-14-16-33-17-15-23)43(38,39)20-21-8-3-1-4-9-21/h1,3-4,7-11,18,23,25,33H,2,5-6,12-17,19-20H2,(H,36,37)
InChIKeyURYLFZZOQYDESQ-UHFFFAOYSA-N
MW647.22 g/mol
LogP6.11
Rot. Bonds11

About 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid

5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid (PubChem CID 68838826) has the molecular formula C31H35ClN2O7S2 and a molecular weight of 647.22 g/mol. Its IUPAC name is 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
PubChem CID68838826
Molecular FormulaC31H35ClN2O7S2
Molecular Weight647.22 g/mol
Exact Mass646.16
IUPAC Name5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
SMILESO=C(COc1c(C(=O)O)sc(-c2cccc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)c2)c1Cl)OC1CCCCC1
InChIInChI=1S/C31H35ClN2O7S2/c32-27-28(40-19-26(35)41-25-12-5-2-6-13-25)30(31(36)37)42-29(27)22-10-7-11-24(18-22)34(23-14-16-33-17-15-23)43(38,39)20-21-8-3-1-4-9-21/h1,3-4,7-11,18,23,25,33H,2,5-6,12-17,19-20H2,(H,36,37)
InChIKeyURYLFZZOQYDESQ-UHFFFAOYSA-N
XLogP6.11
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid (CID 68838826) is 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid is O=C(COc1c(C(=O)O)sc(-c2cccc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)c2)c1Cl)OC1CCCCC1.
What is the InChIKey of 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The InChIKey is URYLFZZOQYDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O7S2/c32-27-28(40-19-26(35)41-25-12-5-2-6-13-25)30(31(36)37)42-29(27)22-10-7-11-24(18-22)34(23-14-16-33-17-15-23)43(38,39)20-21-8-3-1-4-9-21/h1,3-4,7-11,18,23,25,33H,2,5-6,12-17,19-20H2,(H,36,37).
What are the key properties of 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid?
5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid has a molecular weight of 647.22 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68838826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).