N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide

C20H15ClN2O4S — CID 26435665

IUPACN-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN1C(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Oc2ccccc21
InChIInChI=1S/C20H15ClN2O4S/c1-23-17-4-2-3-5-19(17)27-18-11-10-15(12-16(18)20(23)24)28(25,26)22-14-8-6-13(21)7-9-14/h2-12,22H,1H3
InChIKeyGMPBCKDRAIANEX-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.52
Rot. Bonds3

About N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide

N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 26435665) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID26435665
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC NameN-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN1C(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Oc2ccccc21
InChIInChI=1S/C20H15ClN2O4S/c1-23-17-4-2-3-5-19(17)27-18-11-10-15(12-16(18)20(23)24)28(25,26)22-14-8-6-13(21)7-9-14/h2-12,22H,1H3
InChIKeyGMPBCKDRAIANEX-UHFFFAOYSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889024
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
N-(4-chlorophenyl)-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173619
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173550

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide (CID 26435665) is N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide is CN1C(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Oc2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is GMPBCKDRAIANEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-23-17-4-2-3-5-19(17)27-18-11-10-15(12-16(18)20(23)24)28(25,26)22-14-8-6-13(21)7-9-14/h2-12,22H,1H3.
What are the key properties of N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide?
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 414.87 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 26435665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).