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

C22H18ClN3O5S — CID 40889321

IUPACN-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c(C)c1
InChIInChI=1S/C22H18ClN3O5S/c1-12-9-15(24-13(2)27)5-8-21(12)32(29,30)26-16-4-7-19-17(11-16)22(28)25-18-10-14(23)3-6-20(18)31-19/h3-11,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyDUKJXLKDKRHUGM-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.77
Rot. Bonds4

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

N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide (PubChem CID 40889321) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
PubChem CID40889321
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC NameN-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c(C)c1
InChIInChI=1S/C22H18ClN3O5S/c1-12-9-15(24-13(2)27)5-8-21(12)32(29,30)26-16-4-7-19-17(11-16)22(28)25-18-10-14(23)3-6-20(18)31-19/h3-11,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyDUKJXLKDKRHUGM-UHFFFAOYSA-N
XLogP4.77
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide 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

N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
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)acetamide
CID 5297680
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 40889291
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609
2-chloro-4-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889246
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889144
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
CID 40947608

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide (CID 40889321) is N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)c(C)c1.
What is the InChIKey of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide?
The InChIKey is DUKJXLKDKRHUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-12-9-15(24-13(2)27)5-8-21(12)32(29,30)26-16-4-7-19-17(11-16)22(28)25-18-10-14(23)3-6-20(18)31-19/h3-11,26H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide?
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide has a molecular weight of 471.92 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 40889321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).