(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C19H19FN2O5S — CID 118078937

IUPAC(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19FN2O5S/c1-11-10-21(19(24)25)17-9-14(4-6-16(17)22(11)12(2)23)13-5-7-18(15(20)8-13)28(3,26)27/h4-9,11H,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyXEVQQSCRSRYUGS-NSHDSACASA-N
MW406.44 g/mol
LogP3.14
Rot. Bonds2

About (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078937) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078937
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19FN2O5S/c1-11-10-21(19(24)25)17-9-14(4-6-16(17)22(11)12(2)23)13-5-7-18(15(20)8-13)28(3,26)27/h4-9,11H,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyXEVQQSCRSRYUGS-NSHDSACASA-N
XLogP3.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078937) is (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is XEVQQSCRSRYUGS-NSHDSACASA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-11-10-21(19(24)25)17-9-14(4-6-16(17)22(11)12(2)23)13-5-7-18(15(20)8-13)28(3,26)27/h4-9,11H,10H2,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).