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

C18H19ClN2O4S — CID 40957483

IUPAC1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H19ClN2O4S/c1-18(2)11-25-16-9-14(6-7-15(16)20-17(18)22)21-26(23,24)10-12-4-3-5-13(19)8-12/h3-9,21H,10-11H2,1-2H3,(H,20,22)
InChIKeyBRMQZSKXWDEQBQ-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.64
Rot. Bonds4

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

1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40957483) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
PubChem CID40957483
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H19ClN2O4S/c1-18(2)11-25-16-9-14(6-7-15(16)20-17(18)22)21-26(23,24)10-12-4-3-5-13(19)8-12/h3-9,21H,10-11H2,1-2H3,(H,20,22)
InChIKeyBRMQZSKXWDEQBQ-UHFFFAOYSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide (CID 40957483) is 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide is CC1(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2NC1=O.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is BRMQZSKXWDEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-18(2)11-25-16-9-14(6-7-15(16)20-17(18)22)21-26(23,24)10-12-4-3-5-13(19)8-12/h3-9,21H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).