N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C25H34N2O5S — CID 40957581

IUPACN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C
InChIInChI=1S/C25H34N2O5S/c1-16(2)10-11-27-20-9-8-19(14-21(20)32-15-25(5,6)24(27)28)26-33(29,30)23-13-18(4)17(3)12-22(23)31-7/h8-9,12-14,16,26H,10-11,15H2,1-7H3
InChIKeyPXJFMBGQHMZSGC-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.91
Rot. Bonds7

About N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 40957581) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID40957581
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C
InChIInChI=1S/C25H34N2O5S/c1-16(2)10-11-27-20-9-8-19(14-21(20)32-15-25(5,6)24(27)28)26-33(29,30)23-13-18(4)17(3)12-22(23)31-7/h8-9,12-14,16,26H,10-11,15H2,1-7H3
InChIKeyPXJFMBGQHMZSGC-UHFFFAOYSA-N
XLogP4.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 40957605
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]benzenesulfonamide
CID 40957546
2-methoxy-4,5-dimethyl-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzenesulfonamide
CID 16927648
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3,4-dimethylbenzenesulfonamide
CID 40956337
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 40956879
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
CID 40957945
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958950
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
CID 40957186
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 40957581) is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C.
What is the InChIKey of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is PXJFMBGQHMZSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-16(2)10-11-27-20-9-8-19(14-21(20)32-15-25(5,6)24(27)28)26-33(29,30)23-13-18(4)17(3)12-22(23)31-7/h8-9,12-14,16,26H,10-11,15H2,1-7H3.
What are the key properties of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 474.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 40957581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).