(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C20H23N3O5S — CID 118079566

IUPAC(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H23N3O5S/c1-4-29(27,28)21-17-8-5-15(6-9-17)16-7-10-18-19(11-16)22(20(25)26)12-13(2)23(18)14(3)24/h5-11,13,21H,4,12H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyKSWWWRJIBIMFRK-ZDUSSCGKSA-N
MW417.49 g/mol
LogP3.35
Rot. Bonds4

About (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079566) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079566
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H23N3O5S/c1-4-29(27,28)21-17-8-5-15(6-9-17)16-7-10-18-19(11-16)22(20(25)26)12-13(2)23(18)14(3)24/h5-11,13,21H,4,12H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyKSWWWRJIBIMFRK-ZDUSSCGKSA-N
XLogP3.35
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079354
N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 144846715
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313073

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079566) is (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is KSWWWRJIBIMFRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-29(27,28)21-17-8-5-15(6-9-17)16-7-10-18-19(11-16)22(20(25)26)12-13(2)23(18)14(3)24/h5-11,13,21H,4,12H2,1-3H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).