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

C22H20N2O4S — CID 16809487

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1
InChIInChI=1S/C22H20N2O4S/c1-14-4-8-17(9-5-14)29(26,27)23-16-7-11-20-18(13-16)22(25)24(3)19-12-15(2)6-10-21(19)28-20/h4-13,23H,1-3H3
InChIKeyNPWQODJYRWBHAA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.49
Rot. Bonds3

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

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide (PubChem CID 16809487) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
PubChem CID16809487
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1
InChIInChI=1S/C22H20N2O4S/c1-14-4-8-17(9-5-14)29(26,27)23-16-7-11-20-18(13-16)22(25)24(3)19-12-15(2)6-10-21(19)28-20/h4-13,23H,1-3H3
InChIKeyNPWQODJYRWBHAA-UHFFFAOYSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.49
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)benzenesulfonamide
CID 40889368
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
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 40889384
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889429
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
3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
CID 40889432
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one
CID 26435664

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide (CID 16809487) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide?
The InChIKey is NPWQODJYRWBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-4-8-17(9-5-14)29(26,27)23-16-7-11-20-18(13-16)22(25)24(3)19-12-15(2)6-10-21(19)28-20/h4-13,23H,1-3H3.
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.49, 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)-4-methylbenzenesulfonamide is sourced from PubChem (CID 16809487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).