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

C24H23FN2O4S — CID 50843380

IUPACN-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)ccc1F
InChIInChI=1S/C24H23FN2O4S/c1-17-13-21(8-9-22(17)25)32(29,30)27-11-12-31-23-10-7-19(14-20(23)16-27)24(28)26-15-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28)
InChIKeyZDAUAPUKAVYOAK-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.65
Rot. Bonds5

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

N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 50843380) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID50843380
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC NameN-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)ccc1F
InChIInChI=1S/C24H23FN2O4S/c1-17-13-21(8-9-22(17)25)32(29,30)27-11-12-31-23-10-7-19(14-20(23)16-27)24(28)26-15-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28)
InChIKeyZDAUAPUKAVYOAK-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 46397086
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
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
N-benzyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843121
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843142
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
4-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843271
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 50843380) is N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is Cc1cc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4)cc3C2)ccc1F.
What is the InChIKey of N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is ZDAUAPUKAVYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-17-13-21(8-9-22(17)25)32(29,30)27-11-12-31-23-10-7-19(14-20(23)16-27)24(28)26-15-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28).
What are the key properties of N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 50843380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).