N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide

C10H12N2O4S — CID 110738564

IUPACN-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C10H12N2O4S/c1-17(14,15)11-5-7-2-3-8-9(4-7)16-6-10(13)12-8/h2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyPNWFPBAUOQIQSM-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.07
Rot. Bonds3

About N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide

N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide (PubChem CID 110738564) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
PubChem CID110738564
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C10H12N2O4S/c1-17(14,15)11-5-7-2-3-8-9(4-7)16-6-10(13)12-8/h2-4,11H,5-6H2,1H3,(H,12,13)
InChIKeyPNWFPBAUOQIQSM-UHFFFAOYSA-N
XLogP0.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738581
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087

Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide (CID 110738564) is N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The InChIKey is PNWFPBAUOQIQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-17(14,15)11-5-7-2-3-8-9(4-7)16-6-10(13)12-8/h2-4,11H,5-6H2,1H3,(H,12,13).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide has a molecular weight of 256.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide is sourced from PubChem (CID 110738564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).