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

C22H28N2O4S — CID 40957546

IUPACN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H28N2O4S/c1-16(2)12-13-24-19-11-10-17(14-20(19)28-15-22(3,4)21(24)25)23-29(26,27)18-8-6-5-7-9-18/h5-11,14,16,23H,12-13,15H2,1-4H3
InChIKeyGOCLPXMJCGVJGQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.29
Rot. Bonds6

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

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 40957546) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
PubChem CID40957546
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H28N2O4S/c1-16(2)12-13-24-19-11-10-17(14-20(19)28-15-22(3,4)21(24)25)23-29(26,27)18-8-6-5-7-9-18/h5-11,14,16,23H,12-13,15H2,1-4H3
InChIKeyGOCLPXMJCGVJGQ-UHFFFAOYSA-N
XLogP4.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 40957581
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958950
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
CID 40956834
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40956296
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 40956907
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-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide (CID 40957546) is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide is CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is GOCLPXMJCGVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)12-13-24-19-11-10-17(14-20(19)28-15-22(3,4)21(24)25)23-29(26,27)18-8-6-5-7-9-18/h5-11,14,16,23H,12-13,15H2,1-4H3.
What are the key properties of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide?
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzenesulfonamide is sourced from PubChem (CID 40957546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).