N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H20ClFN2O4S — CID 20861178

About N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861178) has the molecular formula C28H20ClFN2O4S and a molecular weight of 535.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20861178
• Molecular Formula: C28H20ClFN2O4S
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.08
• IUPAC Name: N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C28H20ClFN2O4S/c29-23-7-3-1-5-20(23)16-31-27(33)19-11-14-26-24(15-19)32(17-18-9-12-21(30)13-10-18)28(34)22-6-2-4-8-25(22)37(26,35)36/h1-15H,16-17H2,(H,31,33)
• InChIKey: UTUFXVYBDGTQTK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861178) is N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O.

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

The InChIKey is UTUFXVYBDGTQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN2O4S/c29-23-7-3-1-5-20(23)16-31-27(33)19-11-14-26-24(15-19)32(17-18-9-12-21(30)13-10-18)28(34)22-6-2-4-8-25(22)37(26,35)36/h1-15H,16-17H2,(H,31,33).

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

N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).