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

C20H23ClN2O4S — CID 40958102

IUPAC1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H23ClN2O4S/c1-4-23-17-11-16(9-10-18(17)27-13-20(2,3)19(23)24)22-28(25,26)12-14-5-7-15(21)8-6-14/h5-11,22H,4,12-13H2,1-3H3
InChIKeyUXEACSGZPDOSRE-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.05
Rot. Bonds5

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

1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (PubChem CID 40958102) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
PubChem CID40958102
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H23ClN2O4S/c1-4-23-17-11-16(9-10-18(17)27-13-20(2,3)19(23)24)22-28(25,26)12-14-5-7-15(21)8-6-14/h5-11,22H,4,12-13H2,1-3H3
InChIKeyUXEACSGZPDOSRE-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (CID 40958102) is 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The InChIKey is UXEACSGZPDOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-23-17-11-16(9-10-18(17)27-13-20(2,3)19(23)24)22-28(25,26)12-14-5-7-15(21)8-6-14/h5-11,22H,4,12-13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide has a molecular weight of 422.93 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 40958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).