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

C29H38N4O5S — CID 59056899

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

3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 59056899) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-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: 3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• PubChem CID: 59056899
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
• SMILES: COc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)c2)cc1
• InChI: InChI=1S/C29H38N4O5S/c1-38-25-13-11-22(12-14-25)23-7-4-9-26(19-23)39(36,37)30-27-10-6-17-32(29(27)35)21-28(34)33-18-5-8-24(33)20-31-15-2-3-16-31/h4,7,9,11-14,19,24,27,30H,2-3,5-6,8,10,15-18,20-21H2,1H3/t24-,27-/m0/s1
• InChIKey: PRZDLYHAFRNOPY-IGKIAQTJSA-N
• XLogP: 2.72
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-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 3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 59056899) is 3-(4-methoxyphenyl)-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 3-(4-methoxyphenyl)-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 3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is COc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCC[C@H]4CN4CCCC4)C3=O)c2)cc1.

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

The InChIKey is PRZDLYHAFRNOPY-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-38-25-13-11-22(12-14-25)23-7-4-9-26(19-23)39(36,37)30-27-10-6-17-32(29(27)35)21-28(34)33-18-5-8-24(33)20-31-15-2-3-16-31/h4,7,9,11-14,19,24,27,30H,2-3,5-6,8,10,15-18,20-21H2,1H3/t24-,27-/m0/s1.

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

3-(4-methoxyphenyl)-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 554.71 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-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 59056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).