N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C32H37N3O4S2 — CID 24948862

About N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 24948862) has the molecular formula C32H37N3O4S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 24948862
• Molecular Formula: C32H37N3O4S2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.22
• IUPAC Name: N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1ccc(C)c(CNN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCSC4CCCCC4)cc32)c1
• InChI: InChI=1S/C32H37N3O4S2/c1-22-13-14-23(2)25(19-22)21-34-35-28-20-24(31(36)33-17-8-18-40-26-9-4-3-5-10-26)15-16-30(28)41(38,39)29-12-7-6-11-27(29)32(35)37/h6-7,11-16,19-20,26,34H,3-5,8-10,17-18,21H2,1-2H3,(H,33,36)
• InChIKey: MDQLMJLLCJAOMH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 24948862) is N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(C)c(CNN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCSC4CCCCC4)cc32)c1.

What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MDQLMJLLCJAOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S2/c1-22-13-14-23(2)25(19-22)21-34-35-28-20-24(31(36)33-17-8-18-40-26-9-4-3-5-10-26)15-16-30(28)41(38,39)29-12-7-6-11-27(29)32(35)37/h6-7,11-16,19-20,26,34H,3-5,8-10,17-18,21H2,1-2H3,(H,33,36).

What are the key properties of N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 591.80 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 24948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).