(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

C23H30N4O4S — CID 97044131

About (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 97044131) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 97044131
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)cc1C
• InChI: InChI=1S/C23H30N4O4S/c1-16-7-8-19(12-17(16)2)25-22(28)18-6-5-11-27(15-18)32(30,31)20-13-21(24-14-20)23(29)26-9-3-4-10-26/h7-8,12-14,18,24H,3-6,9-11,15H2,1-2H3,(H,25,28)/t18-/m0/s1
• InChIKey: UKSUHOQWDLIJDP-SFHVURJKSA-N
• XLogP: 2.91
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (CID 97044131) is (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)cc1C.

What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is UKSUHOQWDLIJDP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16-7-8-19(12-17(16)2)25-22(28)18-6-5-11-27(15-18)32(30,31)20-13-21(24-14-20)23(29)26-9-3-4-10-26/h7-8,12-14,18,24H,3-6,9-11,15H2,1-2H3,(H,25,28)/t18-/m0/s1.

What are the key properties of (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 97044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).