2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide

C31H36N4O3S — CID 129293723

About 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide

2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide (PubChem CID 129293723) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide
• PubChem CID: 129293723
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide
• SMILES: C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCCN(CCCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H36N4O3S/c1-3-10-26-14-7-15-29(30(26)32-2)39(37,38)33-28-18-16-27(17-19-28)31(36)35-22-9-21-34(23-24-35)20-8-13-25-11-5-4-6-12-25/h3-7,10-12,14-19,33H,2,8-9,13,20-24H2,1H3/b10-3-
• InChIKey: BSISGTNUSJMBEU-KMKOMSMNSA-N
• XLogP: 5.63
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The IUPAC name of 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide (CID 129293723) is 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide.

What is the SMILES notation for 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The canonical SMILES for 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide is C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCCN(CCCc3ccccc3)CC2)cc1.

What is the InChIKey of 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The InChIKey is BSISGTNUSJMBEU-KMKOMSMNSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-3-10-26-14-7-15-29(30(26)32-2)39(37,38)33-28-18-16-27(17-19-28)31(36)35-22-9-21-34(23-24-35)20-8-13-25-11-5-4-6-12-25/h3-7,10-12,14-19,33H,2,8-9,13,20-24H2,1H3/b10-3-.

What are the key properties of 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide?

2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide has a molecular weight of 544.72 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 129293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).