N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide

C23H22N2O5S — CID 40889432

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2
InChIInChI=1S/C23H22N2O5S/c1-15-8-10-22-19(12-15)25(2)23(26)18-13-17(9-11-21(18)30-22)24-31(27,28)14-16-6-4-5-7-20(16)29-3/h4-13,24H,14H2,1-3H3
InChIKeyRRCVEKVWFZGHMZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.33
Rot. Bonds5

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide (PubChem CID 40889432) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
PubChem CID40889432
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2
InChIInChI=1S/C23H22N2O5S/c1-15-8-10-22-19(12-15)25(2)23(26)18-13-17(9-11-21(18)30-22)24-31(27,28)14-16-6-4-5-7-20(16)29-3/h4-13,24H,14H2,1-3H3
InChIKeyRRCVEKVWFZGHMZ-UHFFFAOYSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
CID 40889429
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)benzenesulfonamide
CID 40889368
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
CID 40889359
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)-3,4-dimethoxybenzamide
CID 40947820
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-ethoxyacetamide
CID 40947814

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide (CID 40889432) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide is COc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide?
The InChIKey is RRCVEKVWFZGHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-8-10-22-19(12-15)25(2)23(26)18-13-17(9-11-21(18)30-22)24-31(27,28)14-16-6-4-5-7-20(16)29-3/h4-13,24H,14H2,1-3H3.
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1-(2-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 40889432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).