5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C21H17ClN2O5S — CID 40889019

IUPAC5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2
InChIInChI=1S/C21H17ClN2O5S/c1-24-16-5-3-4-6-18(16)29-17-10-8-14(12-15(17)21(24)25)23-30(26,27)20-11-13(22)7-9-19(20)28-2/h3-12,23H,1-2H3
InChIKeyXADVXEUFTFWGKL-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.53
Rot. Bonds4

About 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889019) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889019
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2
InChIInChI=1S/C21H17ClN2O5S/c1-24-16-5-3-4-6-18(16)29-17-10-8-14(12-15(17)21(24)25)23-30(26,27)20-11-13(22)7-9-19(20)28-2/h3-12,23H,1-2H3
InChIKeyXADVXEUFTFWGKL-UHFFFAOYSA-N
XLogP4.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
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
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889024
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
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)-2,5-difluorobenzenesulfonamide
CID 40889359
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
5-chloro-2-methoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962051
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889019) is 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2.
What is the InChIKey of 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is XADVXEUFTFWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-24-16-5-3-4-6-18(16)29-17-10-8-14(12-15(17)21(24)25)23-30(26,27)20-11-13(22)7-9-19(20)28-2/h3-12,23H,1-2H3.
What are the key properties of 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 444.90 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).