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

C22H20N2O6S — CID 18571406

IUPAC3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC
InChIInChI=1S/C22H20N2O6S/c1-24-17-6-4-5-7-19(17)30-18-10-8-14(12-16(18)22(24)25)23-31(26,27)15-9-11-20(28-2)21(13-15)29-3/h4-13,23H,1-3H3
InChIKeyGUSNRQKGAYFMJR-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.89
Rot. Bonds5

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

3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 18571406) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID18571406
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC
InChIInChI=1S/C22H20N2O6S/c1-24-17-6-4-5-7-19(17)30-18-10-8-14(12-16(18)22(24)25)23-31(26,27)15-9-11-20(28-2)21(13-15)29-3/h4-13,23H,1-3H3
InChIKeyGUSNRQKGAYFMJR-UHFFFAOYSA-N
XLogP3.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947176
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
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173599
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 18571406) is 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is GUSNRQKGAYFMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-24-17-6-4-5-7-19(17)30-18-10-8-14(12-16(18)22(24)25)23-31(26,27)15-9-11-20(28-2)21(13-15)29-3/h4-13,23H,1-3H3.
What are the key properties of 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 440.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 18571406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).