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

C29H38N4O4S — CID 59056804

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

4-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 59056804) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-(4-methylphenyl)-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-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• PubChem CID: 59056804
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• SMILES: Cc1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)cc2)cc1
• InChI: InChI=1S/C29H38N4O4S/c1-22-8-10-23(11-9-22)24-12-14-26(15-13-24)38(36,37)30-27-7-5-18-32(29(27)35)21-28(34)33-19-4-6-25(33)20-31-16-2-3-17-31/h8-15,25,27,30H,2-7,16-21H2,1H3/t25-,27-/m0/s1
• InChIKey: DTZVHKMSGMNJDG-BDYUSTAISA-N
• XLogP: 3.02
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-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-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 59056804) is 4-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)cc2)cc1.

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

The InChIKey is DTZVHKMSGMNJDG-BDYUSTAISA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-22-8-10-23(11-9-22)24-12-14-26(15-13-24)38(36,37)30-27-7-5-18-32(29(27)35)21-28(34)33-19-4-6-25(33)20-31-16-2-3-17-31/h8-15,25,27,30H,2-7,16-21H2,1H3/t25-,27-/m0/s1.

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

4-(4-methylphenyl)-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 538.71 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-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 59056804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).