1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide

C17H17ClN2O4S — CID 110404755

IUPAC1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide
SMILESO=C1Nc2ccccc2OC1CCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S/c18-13-7-5-12(6-8-13)11-25(22,23)19-10-9-16-17(21)20-14-3-1-2-4-15(14)24-16/h1-8,16,19H,9-11H2,(H,20,21)
InChIKeyJNVFRIQHCVLFBW-UHFFFAOYSA-N
MW380.85 g/mol
LogP2.55
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide

1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide (PubChem CID 110404755) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide
PubChem CID110404755
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide
SMILESO=C1Nc2ccccc2OC1CCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S/c18-13-7-5-12(6-8-13)11-25(22,23)19-10-9-16-17(21)20-14-3-1-2-4-15(14)24-16/h1-8,16,19H,9-11H2,(H,20,21)
InChIKeyJNVFRIQHCVLFBW-UHFFFAOYSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide (CID 110404755) is 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide is O=C1Nc2ccccc2OC1CCNS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide?
The InChIKey is JNVFRIQHCVLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c18-13-7-5-12(6-8-13)11-25(22,23)19-10-9-16-17(21)20-14-3-1-2-4-15(14)24-16/h1-8,16,19H,9-11H2,(H,20,21).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide has a molecular weight of 380.85 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 110404755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).