N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide

C30H33FN4O4S — CID 42679043

About N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide

N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 42679043) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
• PubChem CID: 42679043
• Molecular Formula: C30H33FN4O4S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
• SMILES: O=C(c1cccc(F)c1)N1CCCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N2CCCCC2)CC1
• InChI: InChI=1S/C30H33FN4O4S/c31-24-10-7-9-23(21-24)29(36)35-18-8-17-33(19-20-35)28-14-13-25(32-40(38,39)26-11-3-1-4-12-26)22-27(28)30(37)34-15-5-2-6-16-34/h1,3-4,7,9-14,21-22,32H,2,5-6,8,15-20H2
• InChIKey: JAGSTCFBWRZJAF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide (CID 42679043) is N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide?

The canonical SMILES for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide is O=C(c1cccc(F)c1)N1CCCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N2CCCCC2)CC1.

What is the InChIKey of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide?

The InChIKey is JAGSTCFBWRZJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c31-24-10-7-9-23(21-24)29(36)35-18-8-17-33(19-20-35)28-14-13-25(32-40(38,39)26-11-3-1-4-12-26)22-27(28)30(37)34-15-5-2-6-16-34/h1,3-4,7,9-14,21-22,32H,2,5-6,8,15-20H2.

What are the key properties of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide?

N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 564.68 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 42679043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).