N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide

C21H17ClN2O5S — CID 40889291

IUPACN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1C
InChIInChI=1S/C21H17ClN2O5S/c1-12-9-15(5-8-18(12)28-2)30(26,27)24-14-4-7-19-16(11-14)21(25)23-17-10-13(22)3-6-20(17)29-19/h3-11,24H,1-2H3,(H,23,25)
InChIKeyCVYSXMPFAITQGT-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.82
Rot. Bonds4

About N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 40889291) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
PubChem CID40889291
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1C
InChIInChI=1S/C21H17ClN2O5S/c1-12-9-15(5-8-18(12)28-2)30(26,27)24-14-4-7-19-16(11-14)21(25)23-17-10-13(22)3-6-20(17)29-19/h3-11,24H,1-2H3,(H,23,25)
InChIKeyCVYSXMPFAITQGT-UHFFFAOYSA-N
XLogP4.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 7354133
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
N-(4-chloro-2-methylphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727135

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide (CID 40889291) is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1C.
What is the InChIKey of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is CVYSXMPFAITQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-12-9-15(5-8-18(12)28-2)30(26,27)24-14-4-7-19-16(11-14)21(25)23-17-10-13(22)3-6-20(17)29-19/h3-11,24H,1-2H3,(H,23,25).
What are the key properties of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide?
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 444.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 40889291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).