5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

C28H36N4O5S2 — CID 20581145

About 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 20581145) has the molecular formula C28H36N4O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 20581145
• Molecular Formula: C28H36N4O5S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.21
• IUPAC Name: 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• SMILES: CC(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)s2)c1
• InChI: InChI=1S/C28H36N4O5S2/c1-20(33)21-7-4-8-22(17-21)25-11-12-27(38-25)39(36,37)29-24-10-6-15-31(28(24)35)19-26(34)32-16-5-9-23(32)18-30-13-2-3-14-30/h4,7-8,11-12,17,23-24,29H,2-3,5-6,9-10,13-16,18-19H2,1H3
• InChIKey: WTFGBXKUSMFINZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (CID 20581145) is 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is CC(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)s2)c1.

What is the InChIKey of 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is WTFGBXKUSMFINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S2/c1-20(33)21-7-4-8-22(17-21)25-11-12-27(38-25)39(36,37)29-24-10-6-15-31(28(24)35)19-26(34)32-16-5-9-23(32)18-30-13-2-3-14-30/h4,7-8,11-12,17,23-24,29H,2-3,5-6,9-10,13-16,18-19H2,1H3.

What are the key properties of 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 572.75 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 20581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).