N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide

C23H22N2O5S — CID 40889101

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide
SMILESCCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc2Oc2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-4-25-19-7-5-6-8-21(19)30-20-11-9-16(14-18(20)23(25)26)24-31(27,28)22-12-10-17(29-3)13-15(22)2/h5-14,24H,4H2,1-3H3
InChIKeyJZEKHFMCJFNDDO-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.58
Rot. Bonds5

About N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 40889101) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide
PubChem CID40889101
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide
SMILESCCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc2Oc2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-4-25-19-7-5-6-8-21(19)30-20-11-9-16(14-18(20)23(25)26)24-31(27,28)22-12-10-17(29-3)13-15(22)2/h5-14,24H,4H2,1-3H3
InChIKeyJZEKHFMCJFNDDO-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide with MolForge

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Related Compounds

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 40889087
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-methoxy-2-methylbenzenesulfonamide
CID 16826952
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
4-methoxy-N-(4-methoxy-3-methylphenyl)-2-methylbenzenesulfonamide
CID 110776438
N-[4-(butylamino)phenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 112980291
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide (CID 40889101) is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide is CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc2Oc2ccccc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is JZEKHFMCJFNDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-4-25-19-7-5-6-8-21(19)30-20-11-9-16(14-18(20)23(25)26)24-31(27,28)22-12-10-17(29-3)13-15(22)2/h5-14,24H,4H2,1-3H3.
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 40889101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).