N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C21H18N2O4S — CID 40889368

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-14-8-10-20-18(12-14)23(2)21(24)17-13-15(9-11-19(17)27-20)22-28(25,26)16-6-4-3-5-7-16/h3-13,22H,1-2H3
InChIKeyPMIUKHLBXIXHFN-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.18
Rot. Bonds3

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889368) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889368
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-14-8-10-20-18(12-14)23(2)21(24)17-13-15(9-11-19(17)27-20)22-28(25,26)16-6-4-3-5-7-16/h3-13,22H,1-2H3
InChIKeyPMIUKHLBXIXHFN-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889392
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
CID 40889359
3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889429
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 40889384
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
CID 40889432
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889024

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889368) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccccc3)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is PMIUKHLBXIXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-8-10-20-18(12-14)23(2)21(24)17-13-15(9-11-19(17)27-20)22-28(25,26)16-6-4-3-5-7-16/h3-13,22H,1-2H3.
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).