5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide

C27H34N2O4S3 — CID 68947386

About 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 68947386) has the molecular formula C27H34N2O4S3 and a molecular weight of 546.78 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 68947386
• Molecular Formula: C27H34N2O4S3
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.17
• IUPAC Name: 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
• SMILES: C[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C27H34N2O4S3/c1-21(19-22-11-5-2-3-6-12-22)28-20-23-13-9-10-16-25(23)29-36(32,33)27-18-17-26(34-27)35(30,31)24-14-7-4-8-15-24/h4,7-10,13-18,21-22,28-29H,2-3,5-6,11-12,19-20H2,1H3/t21-/m0/s1
• InChIKey: YMXKYVHQQTXNLQ-NRFANRHFSA-N
• XLogP: 6.22
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide (CID 68947386) is 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide is C[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?

The InChIKey is YMXKYVHQQTXNLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N2O4S3/c1-21(19-22-11-5-2-3-6-12-22)28-20-23-13-9-10-16-25(23)29-36(32,33)27-18-17-26(34-27)35(30,31)24-14-7-4-8-15-24/h4,7-10,13-18,21-22,28-29H,2-3,5-6,11-12,19-20H2,1H3/t21-/m0/s1.

What are the key properties of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?

5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 546.78 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68947386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).