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

C23H22N2O4S — CID 50843297

IUPAC4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C23H22N2O4S/c26-23(24-16-18-7-3-1-4-8-18)19-11-12-22-20(15-19)17-25(13-14-29-22)30(27,28)21-9-5-2-6-10-21/h1-12,15H,13-14,16-17H2,(H,24,26)
InChIKeyFAAVTTCGQPZZBN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.20
Rot. Bonds5

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

4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 50843297) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID50843297
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C23H22N2O4S/c26-23(24-16-18-7-3-1-4-8-18)19-11-12-22-20(15-19)17-25(13-14-29-22)30(27,28)21-9-5-2-6-10-21/h1-12,15H,13-14,16-17H2,(H,24,26)
InChIKeyFAAVTTCGQPZZBN-UHFFFAOYSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 46397086
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
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
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-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9406618

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 50843297) is 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CCO2.
What is the InChIKey of 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is FAAVTTCGQPZZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-23(24-16-18-7-3-1-4-8-18)19-11-12-22-20(15-19)17-25(13-14-29-22)30(27,28)21-9-5-2-6-10-21/h1-12,15H,13-14,16-17H2,(H,24,26).
What are the key properties of 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 50843297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).