2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide

C18H18N2O5S — CID 41324108

IUPAC2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
InChIInChI=1S/C18H18N2O5S/c1-12-18(22)20(15-8-3-4-9-16(15)25-12)11-17(21)19-13-6-5-7-14(10-13)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyAYTMDBMHPNEHEM-LBPRGKRZSA-N
MW374.42 g/mol
LogP1.84
Rot. Bonds4

About 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 41324108) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID41324108
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
InChIInChI=1S/C18H18N2O5S/c1-12-18(22)20(15-8-3-4-9-16(15)25-12)11-17(21)19-13-6-5-7-14(10-13)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyAYTMDBMHPNEHEM-LBPRGKRZSA-N
XLogP1.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 39261004
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(3-chloro-2-methylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409254
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-quinolin-3-ylacetamide
CID 18146549
N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24531599
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
N-(2,4-dichlorophenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410074

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 41324108) is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide is C[C@@H]1Oc2ccccc2N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O.
What is the InChIKey of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is AYTMDBMHPNEHEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-18(22)20(15-8-3-4-9-16(15)25-12)11-17(21)19-13-6-5-7-14(10-13)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 374.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 41324108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).