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

C25H24FN3O5S — CID 50843142

IUPAC4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1
InChIInChI=1S/C25H24FN3O5S/c1-17(30)28-21-7-9-22(10-8-21)35(32,33)29-12-13-34-24-11-6-18(14-20(24)16-29)25(31)27-15-19-4-2-3-5-23(19)26/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyVMULTAFTYABCSR-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.30
Rot. Bonds6

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

4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 50843142) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID50843142
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Name4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1
InChIInChI=1S/C25H24FN3O5S/c1-17(30)28-21-7-9-22(10-8-21)35(32,33)29-12-13-34-24-11-6-18(14-20(24)16-29)25(31)27-15-19-4-2-3-5-23(19)26/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyVMULTAFTYABCSR-UHFFFAOYSA-N
XLogP3.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
4-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843271
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 91913445
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 46397086
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122438127
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 50843142) is 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is VMULTAFTYABCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-17(30)28-21-7-9-22(10-8-21)35(32,33)29-12-13-34-24-11-6-18(14-20(24)16-29)25(31)27-15-19-4-2-3-5-23(19)26/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 50843142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).