2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide

C17H17ClN2O4S — CID 40957291

IUPAC2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2NC1=O
InChIInChI=1S/C17H17ClN2O4S/c1-17(2)10-24-14-9-11(7-8-13(14)19-16(17)21)20-25(22,23)15-6-4-3-5-12(15)18/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyDOHLWZAYIBPKCM-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.50
Rot. Bonds3

About 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide

2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40957291) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40957291
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2NC1=O
InChIInChI=1S/C17H17ClN2O4S/c1-17(2)10-24-14-9-11(7-8-13(14)19-16(17)21)20-25(22,23)15-6-4-3-5-12(15)18/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyDOHLWZAYIBPKCM-UHFFFAOYSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide with MolForge

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
CID 40957361
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
CID 40957298
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40957308
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
CID 40958696
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,5-dimethylbenzenesulfonamide
CID 40958759
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 8841662
2,3-dichloro-N-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)benzenesulfonamide
CID 11463748
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide (CID 40957291) is 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide is CC1(C)COc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2NC1=O.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is DOHLWZAYIBPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-17(2)10-24-14-9-11(7-8-13(14)19-16(17)21)20-25(22,23)15-6-4-3-5-12(15)18/h3-9,20H,10H2,1-2H3,(H,19,21).
What are the key properties of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide?
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 380.85 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40957291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).