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

C18H19ClN2O4S — CID 40889517

IUPAC1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
SMILESCCN1CCOc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C18H19ClN2O4S/c1-2-21-9-10-25-17-8-7-15(11-16(17)18(21)22)20-26(23,24)12-13-3-5-14(19)6-4-13/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyMPJLLQHAEAEIEE-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.14
Rot. Bonds5

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

1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide (PubChem CID 40889517) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
PubChem CID40889517
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
SMILESCCN1CCOc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C18H19ClN2O4S/c1-2-21-9-10-25-17-8-7-15(11-16(17)18(21)22)20-26(23,24)12-13-3-5-14(19)6-4-13/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyMPJLLQHAEAEIEE-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.14
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-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide (CID 40889517) is 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide is CCN1CCOc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?
The InChIKey is MPJLLQHAEAEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-2-21-9-10-25-17-8-7-15(11-16(17)18(21)22)20-26(23,24)12-13-3-5-14(19)6-4-13/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?
1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 3.14, 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-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 40889517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).