4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide

C30H38N4O5S — CID 59056754

About 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide

4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 59056754) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• PubChem CID: 59056754
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• SMILES: CC(=O)c1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)cc2)c1
• InChI: InChI=1S/C30H38N4O5S/c1-22(35)24-7-4-8-25(19-24)23-11-13-27(14-12-23)40(38,39)31-28-10-6-17-33(30(28)37)21-29(36)34-18-5-9-26(34)20-32-15-2-3-16-32/h4,7-8,11-14,19,26,28,31H,2-3,5-6,9-10,15-18,20-21H2,1H3/t26-,28-/m0/s1
• InChIKey: DELWHNGCXDSKTI-XCZPVHLTSA-N
• XLogP: 2.91
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?

The IUPAC name of 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 59056754) is 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?

The canonical SMILES for 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is CC(=O)c1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)cc2)c1.

What is the InChIKey of 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?

The InChIKey is DELWHNGCXDSKTI-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-22(35)24-7-4-8-25(19-24)23-11-13-27(14-12-23)40(38,39)31-28-10-6-17-33(30(28)37)21-29(36)34-18-5-9-26(34)20-32-15-2-3-16-32/h4,7-8,11-14,19,26,28,31H,2-3,5-6,9-10,15-18,20-21H2,1H3/t26-,28-/m0/s1.

What are the key properties of 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?

4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 566.72 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-acetylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 59056754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).