6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one

C18H17NO6S — CID 154799617

IUPAC6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1S(=O)(=O)CC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C18H17NO6S/c1-11-18(21)19-13-9-12(7-8-15(13)25-11)14(20)10-26(22,23)17-6-4-3-5-16(17)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyDZLDBSKRKIKUKP-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.07
Rot. Bonds5

About 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 154799617) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID154799617
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1S(=O)(=O)CC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C18H17NO6S/c1-11-18(21)19-13-9-12(7-8-15(13)25-11)14(20)10-26(22,23)17-6-4-3-5-16(17)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyDZLDBSKRKIKUKP-UHFFFAOYSA-N
XLogP2.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
2-(2-methoxyphenyl)sulfonyl-1-(4-methylphenyl)ethanone
CID 64637156
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
2-(2-methoxyphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145221
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 154799617) is 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one is COc1ccccc1S(=O)(=O)CC(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DZLDBSKRKIKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11-18(21)19-13-9-12(7-8-15(13)25-11)14(20)10-26(22,23)17-6-4-3-5-16(17)24-2/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 375.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154799617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).