N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide

C24H23N3O5S — CID 40889009

IUPACN-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-6-23(28)25-16-9-12-18(13-10-16)33(30,31)26-17-11-14-21-19(15-17)24(29)27(2)20-7-4-5-8-22(20)32-21/h4-5,7-15,26H,3,6H2,1-2H3,(H,25,28)
InChIKeyHPEIVIQJQOIZNT-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide

N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide (PubChem CID 40889009) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
PubChem CID40889009
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-6-23(28)25-16-9-12-18(13-10-16)33(30,31)26-17-11-14-21-19(15-17)24(29)27(2)20-7-4-5-8-22(20)32-21/h4-5,7-15,26H,3,6H2,1-2H3,(H,25,28)
InChIKeyHPEIVIQJQOIZNT-UHFFFAOYSA-N
XLogP4.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
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
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889024
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 27369569
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide (CID 40889009) is N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1.
What is the InChIKey of N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is HPEIVIQJQOIZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-6-23(28)25-16-9-12-18(13-10-16)33(30,31)26-17-11-14-21-19(15-17)24(29)27(2)20-7-4-5-8-22(20)32-21/h4-5,7-15,26H,3,6H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide?
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 465.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 40889009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).