[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone

C23H36N4O4S — CID 97044205

About [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone

[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone (PubChem CID 97044205) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
• PubChem CID: 97044205
• Molecular Formula: C23H36N4O4S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.25
• IUPAC Name: [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
• SMILES: O=C(c1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c[nH]1)N1CCCCCC1
• InChI: InChI=1S/C23H36N4O4S/c28-22(25-11-5-1-2-6-12-25)19-10-9-15-27(18-19)32(30,31)20-16-21(24-17-20)23(29)26-13-7-3-4-8-14-26/h16-17,19,24H,1-15,18H2/t19-/m1/s1
• InChIKey: ORHMKKODWAIDKX-LJQANCHMSA-N
• XLogP: 2.83
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone?

The IUPAC name of [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone (CID 97044205) is [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone.

What is the SMILES notation for [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone?

The canonical SMILES for [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone is O=C(c1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c[nH]1)N1CCCCCC1.

What is the InChIKey of [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone?

The InChIKey is ORHMKKODWAIDKX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H36N4O4S/c28-22(25-11-5-1-2-6-12-25)19-10-9-15-27(18-19)32(30,31)20-16-21(24-17-20)23(29)26-13-7-3-4-8-14-26/h16-17,19,24H,1-15,18H2/t19-/m1/s1.

What are the key properties of [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone?

[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone has a molecular weight of 464.63 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 97044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).