(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C21H24FN3O5S — CID 146313098

IUPAC(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H24FN3O5S/c1-4-5-20(26)25-13(2)12-24(21(27)28)19-11-15(7-9-18(19)25)14-6-8-17(16(22)10-14)23-31(3,29)30/h6-11,13,23H,4-5,12H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyFWMMFKJVIVRYNF-ZDUSSCGKSA-N
MW449.50 g/mol
LogP3.88
Rot. Bonds5

About (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313098) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313098
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H24FN3O5S/c1-4-5-20(26)25-13(2)12-24(21(27)28)19-11-15(7-9-18(19)25)14-6-8-17(16(22)10-14)23-31(3,29)30/h6-11,13,23H,4-5,12H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyFWMMFKJVIVRYNF-ZDUSSCGKSA-N
XLogP3.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313073
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313027
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313202
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571

Frequently Asked Questions

What is the IUPAC name of (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313098) is (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CCCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is FWMMFKJVIVRYNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-4-5-20(26)25-13(2)12-24(21(27)28)19-11-15(7-9-18(19)25)14-6-8-17(16(22)10-14)23-31(3,29)30/h6-11,13,23H,4-5,12H2,1-3H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).