1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide

C17H18N2O4S — CID 110738581

IUPAC1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H18N2O4S/c1-12-4-2-3-5-14(12)11-24(21,22)18-9-13-6-7-15-16(8-13)23-10-17(20)19-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyIISNJMJRXDNTOT-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.95
Rot. Bonds5

About 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide

1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide (PubChem CID 110738581) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
PubChem CID110738581
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H18N2O4S/c1-12-4-2-3-5-14(12)11-24(21,22)18-9-13-6-7-15-16(8-13)23-10-17(20)19-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyIISNJMJRXDNTOT-UHFFFAOYSA-N
XLogP1.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
N-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 38005786
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110781515
N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110666149
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide (CID 110738581) is 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide is Cc1ccccc1CS(=O)(=O)NCc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
The InChIKey is IISNJMJRXDNTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-4-2-3-5-14(12)11-24(21,22)18-9-13-6-7-15-16(8-13)23-10-17(20)19-15/h2-8,18H,9-11H2,1H3,(H,19,20).
What are the key properties of 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide?
1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide is sourced from PubChem (CID 110738581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).