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

C24H23ClN2O4S — CID 50842437

IUPACN-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C24H23ClN2O4S/c1-17-21(25)8-5-9-23(17)32(29,30)27-12-13-31-22-11-10-19(14-20(22)16-27)24(28)26-15-18-6-3-2-4-7-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyKIARTHSVIXOVFR-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.16
Rot. Bonds5

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

N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 50842437) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID50842437
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC NameN-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C24H23ClN2O4S/c1-17-21(25)8-5-9-23(17)32(29,30)27-12-13-31-22-11-10-19(14-20(22)16-27)24(28)26-15-18-6-3-2-4-7-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyKIARTHSVIXOVFR-UHFFFAOYSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide with MolForge

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Related Compounds

methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
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
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
N-benzyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843121
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085
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
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 50842437) is N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1.
What is the InChIKey of N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is KIARTHSVIXOVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-17-21(25)8-5-9-23(17)32(29,30)27-12-13-31-22-11-10-19(14-20(22)16-27)24(28)26-15-18-6-3-2-4-7-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 50842437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).