N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide

C25H33N3O5S — CID 40957186

IUPACN-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1
InChIInChI=1S/C25H33N3O5S/c1-7-23(29)26-18-9-11-22(17(4)12-18)34(31,32)27-19-8-10-20-21(13-19)33-15-25(5,6)24(30)28(20)14-16(2)3/h8-13,16,27H,7,14-15H2,1-6H3,(H,26,29)
InChIKeyNJFSSMGUKZJLKD-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.55
Rot. Bonds7

About N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide

N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide (PubChem CID 40957186) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
PubChem CID40957186
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1
InChIInChI=1S/C25H33N3O5S/c1-7-23(29)26-18-9-11-22(17(4)12-18)34(31,32)27-19-8-10-20-21(13-19)33-15-25(5,6)24(30)28(20)14-16(2)3/h8-13,16,27H,7,14-15H2,1-6H3,(H,26,29)
InChIKeyNJFSSMGUKZJLKD-UHFFFAOYSA-N
XLogP4.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 40957117
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 40957605
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-2-fluorophenyl]acetamide
CID 40957193
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methylbenzamide
CID 40886928
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-methylbenzenesulfonamide
CID 40958551
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 40958528
N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40958233
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839
4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
CID 40886989
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3,4-dimethylbenzenesulfonamide
CID 40956337

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide (CID 40957186) is N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1.
What is the InChIKey of N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide?
The InChIKey is NJFSSMGUKZJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-7-23(29)26-18-9-11-22(17(4)12-18)34(31,32)27-19-8-10-20-21(13-19)33-15-25(5,6)24(30)28(20)14-16(2)3/h8-13,16,27H,7,14-15H2,1-6H3,(H,26,29).
What are the key properties of N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide?
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide has a molecular weight of 487.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 40957186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).