(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid

C24H30N2O5S — CID 146313059

IUPAC(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C24H30N2O5S/c1-15(2)12-23(27)26-17(5)14-25(24(28)29)22-13-19(8-11-21(22)26)18-6-9-20(10-7-18)32(30,31)16(3)4/h6-11,13,15-17H,12,14H2,1-5H3,(H,28,29)/t17-/m0/s1
InChIKeyFWCCDDQEACHUQO-KRWDZBQOSA-N
MW458.58 g/mol
LogP4.80
Rot. Bonds5

About (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313059) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313059
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C24H30N2O5S/c1-15(2)12-23(27)26-17(5)14-25(24(28)29)22-13-19(8-11-21(22)26)18-6-9-20(10-7-18)32(30,31)16(3)4/h6-11,13,15-17H,12,14H2,1-5H3,(H,28,29)/t17-/m0/s1
InChIKeyFWCCDDQEACHUQO-KRWDZBQOSA-N
XLogP4.80
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313073
(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313027
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
(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
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313098
(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118306631
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079354

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313059) is (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is FWCCDDQEACHUQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-15(2)12-23(27)26-17(5)14-25(24(28)29)22-13-19(8-11-21(22)26)18-6-9-20(10-7-18)32(30,31)16(3)4/h6-11,13,15-17H,12,14H2,1-5H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 458.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).