4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C25H25FN2O4S — CID 50843294

About 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 50843294) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
• PubChem CID: 50843294
• Molecular Formula: C25H25FN2O4S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.15
• IUPAC Name: 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2cc(F)ccc2C)CCO3)cc1
• InChI: InChI=1S/C25H25FN2O4S/c1-17-3-6-19(7-4-17)15-27-25(29)20-8-10-23-21(13-20)16-28(11-12-32-23)33(30,31)24-14-22(26)9-5-18(24)2/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,29)
• InChIKey: PBNNOEYTBWCZJR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?

The IUPAC name of 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 50843294) is 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?

The canonical SMILES for 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2cc(F)ccc2C)CCO3)cc1.

What is the InChIKey of 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?

The InChIKey is PBNNOEYTBWCZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-17-3-6-19(7-4-17)15-27-25(29)20-8-10-23-21(13-20)16-28(11-12-32-23)33(30,31)24-14-22(26)9-5-18(24)2/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,29).

What are the key properties of 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?

4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 50843294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).