(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H21ClN2O3S — CID 92697142

About (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92697142) has the molecular formula C28H21ClN2O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92697142
• Molecular Formula: C28H21ClN2O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.10
• IUPAC Name: (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O
• InChI: InChI=1S/C28H21ClN2O3S/c29-22-10-6-9-20(15-22)18-31-24-16-21(27(32)30-17-19-7-2-1-3-8-19)13-14-26(24)35(34)25-12-5-4-11-23(25)28(31)33/h1-16H,17-18H2,(H,30,32)/t35-/m0/s1
• InChIKey: MAZCLQXGWZVDCB-DHUJRADRSA-N
• XLogP: 5.60
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92697142) is (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O.

What is the InChIKey of (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MAZCLQXGWZVDCB-DHUJRADRSA-N. The full InChI is InChI=1S/C28H21ClN2O3S/c29-22-10-6-9-20(15-22)18-31-24-16-21(27(32)30-17-19-7-2-1-3-8-19)13-14-26(24)35(34)25-12-5-4-11-23(25)28(31)33/h1-16H,17-18H2,(H,30,32)/t35-/m0/s1.

What are the key properties of (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92697142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).