2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

C17H15FN2O5S — CID 20975245

IUPAC2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(F)c1)N2
InChIInChI=1S/C17H15FN2O5S/c18-12-3-1-2-10(6-12)8-26(24,25)9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyOFLAOPJSXQWZGA-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.87
Rot. Bonds5

About 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 20975245) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID20975245
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(F)c1)N2
InChIInChI=1S/C17H15FN2O5S/c18-12-3-1-2-10(6-12)8-26(24,25)9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyOFLAOPJSXQWZGA-UHFFFAOYSA-N
XLogP1.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698516
(2S)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698517
(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695706
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698520
(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 98361913
(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695703
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98366475
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
CID 167784424
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23821718

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (CID 20975245) is 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(F)c1)N2.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is OFLAOPJSXQWZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c18-12-3-1-2-10(6-12)8-26(24,25)9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 20975245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).