N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C30H33ClN3O4S+ — CID 4296042

About N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4296042) has the molecular formula C30H33ClN3O4S+ and a molecular weight of 567.13 g/mol. Its IUPAC name is N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 4296042
• Molecular Formula: C30H33ClN3O4S+
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCC[NH+]1CCCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C30H32ClN3O4S/c31-24-10-7-9-22(19-24)21-34-26-20-23(29(35)32-15-8-18-33-16-5-1-2-6-17-33)13-14-28(26)39(37,38)27-12-4-3-11-25(27)30(34)36/h3-4,7,9-14,19-20H,1-2,5-6,8,15-18,21H2,(H,32,35)/p+1
• InChIKey: JLDUQNUMGKYYKK-UHFFFAOYSA-O
• XLogP: 3.91
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4296042) is N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCC[NH+]1CCCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is JLDUQNUMGKYYKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32ClN3O4S/c31-24-10-7-9-22(19-24)21-34-26-20-23(29(35)32-15-8-18-33-16-5-1-2-6-17-33)13-14-28(26)39(37,38)27-12-4-3-11-25(27)30(34)36/h3-4,7,9-14,19-20H,1-2,5-6,8,15-18,21H2,(H,32,35)/p+1.

What are the key properties of N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 567.13 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4296042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).