1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide

C19H21ClN2O4S — CID 40957926

IUPAC1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H21ClN2O4S/c1-19(2)12-26-17-9-8-15(10-16(17)22(3)18(19)23)21-27(24,25)11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3
InChIKeyUYXHKMPKDRJDKR-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide

1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (PubChem CID 40957926) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
PubChem CID40957926
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H21ClN2O4S/c1-19(2)12-26-17-9-8-15(10-16(17)22(3)18(19)23)21-27(24,25)11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3
InChIKeyUYXHKMPKDRJDKR-UHFFFAOYSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40958102
1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40957929
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40958106
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 110778162
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide
CID 40957243
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958027
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-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956753
5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887246

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (CID 40957926) is 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The InChIKey is UYXHKMPKDRJDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-19(2)12-26-17-9-8-15(10-16(17)22(3)18(19)23)21-27(24,25)11-13-4-6-14(20)7-5-13/h4-10,21H,11-12H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide has a molecular weight of 408.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 40957926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).