N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate

C28H30ClN4O4S- — CID 3681254

About N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate

N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate (PubChem CID 3681254) has the molecular formula C28H30ClN4O4S- and a molecular weight of 554.09 g/mol. Its IUPAC name is N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate.

Molecular Properties

• Compound Name: N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate
• PubChem CID: 3681254
• Molecular Formula: C28H30ClN4O4S-
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.17
• IUPAC Name: N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate
• SMILES: CCCC/N=C(\[O-])c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H31ClN4O4S/c1-2-3-13-30-28(35)20-7-12-26(24(15-20)31-38(36,37)23-10-8-22(29)9-11-23)32-16-19-14-21(18-32)25-5-4-6-27(34)33(25)17-19/h4-12,15,19,21,31H,2-3,13-14,16-18H2,1H3,(H,30,35)/p-1
• InChIKey: DUDLAWYWTSZTRN-UHFFFAOYSA-M
• XLogP: 3.83
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate?

The IUPAC name of N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate (CID 3681254) is N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate.

What is the SMILES notation for N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate?

The canonical SMILES for N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate is CCCC/N=C(\[O-])c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate?

The InChIKey is DUDLAWYWTSZTRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31ClN4O4S/c1-2-3-13-30-28(35)20-7-12-26(24(15-20)31-38(36,37)23-10-8-22(29)9-11-23)32-16-19-14-21(18-32)25-5-4-6-27(34)33(25)17-19/h4-12,15,19,21,31H,2-3,13-14,16-18H2,1H3,(H,30,35)/p-1.

What are the key properties of N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate?

N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate has a molecular weight of 554.09 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[(4-chlorophenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzenecarboximidate is sourced from PubChem (CID 3681254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).