1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide

C25H34N4O4S — CID 53079210

About 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide

1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide (PubChem CID 53079210) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
• PubChem CID: 53079210
• Molecular Formula: C25H34N4O4S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.23
• IUPAC Name: 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
• SMILES: CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
• InChI: InChI=1S/C25H34N4O4S/c1-2-19-10-5-6-12-22(19)27-24(30)20-11-9-15-29(18-20)34(32,33)21-16-23(26-17-21)25(31)28-13-7-3-4-8-14-28/h5-6,10,12,16-17,20,26H,2-4,7-9,11,13-15,18H2,1H3,(H,27,30)
• InChIKey: ASDSCDYODYVJDL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?

The IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide (CID 53079210) is 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide is CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1.

What is the InChIKey of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?

The InChIKey is ASDSCDYODYVJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-2-19-10-5-6-12-22(19)27-24(30)20-11-9-15-29(18-20)34(32,33)21-16-23(26-17-21)25(31)28-13-7-3-4-8-14-28/h5-6,10,12,16-17,20,26H,2-4,7-9,11,13-15,18H2,1H3,(H,27,30).

What are the key properties of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?

1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 53079210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).