5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid

C32H38N2O7S2 — CID 68835103

About 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68835103) has the molecular formula C32H38N2O7S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
• PubChem CID: 68835103
• Molecular Formula: C32H38N2O7S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.21
• IUPAC Name: 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)OC1CCCCC1
• InChI: InChI=1S/C32H38N2O7S2/c1-22-29(40-20-28(35)41-27-13-6-3-7-14-27)31(32(36)37)42-30(22)24-11-8-12-26(19-24)33-25-15-17-34(18-16-25)43(38,39)21-23-9-4-2-5-10-23/h2,4-5,8-12,19,25,27,33H,3,6-7,13-18,20-21H2,1H3,(H,36,37)
• InChIKey: JUJADEGNMROAOP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid (CID 68835103) is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)OC1CCCCC1.

What is the InChIKey of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid?

The InChIKey is JUJADEGNMROAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O7S2/c1-22-29(40-20-28(35)41-27-13-6-3-7-14-27)31(32(36)37)42-30(22)24-11-8-12-26(19-24)33-25-15-17-34(18-16-25)43(38,39)21-23-9-4-2-5-10-23/h2,4-5,8-12,19,25,27,33H,3,6-7,13-18,20-21H2,1H3,(H,36,37).

What are the key properties of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid?

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 626.80 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68835103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).