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

C19H21N3O5S — CID 118078851

IUPAC(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(CS(N)(=O)=O)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H21N3O5S/c1-12-10-21(19(24)25)18-9-16(7-8-17(18)22(12)13(2)23)15-5-3-14(4-6-15)11-28(20,26)27/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H2,20,26,27)/t12-/m0/s1
InChIKeyZWEAJBZXJZAOHT-LBPRGKRZSA-N
MW403.46 g/mol
LogP2.38
Rot. Bonds3

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

(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078851) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078851
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(CS(N)(=O)=O)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H21N3O5S/c1-12-10-21(19(24)25)18-9-16(7-8-17(18)22(12)13(2)23)15-5-3-14(4-6-15)11-28(20,26)27/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H2,20,26,27)/t12-/m0/s1
InChIKeyZWEAJBZXJZAOHT-LBPRGKRZSA-N
XLogP2.38
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1,4-bis(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 123714394
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
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
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
1-[(2S)-4-[5-(aminomethyl)furan-2-carbonyl]-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079402
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078851) is (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3ccc(CS(N)(=O)=O)cc3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is ZWEAJBZXJZAOHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-10-21(19(24)25)18-9-16(7-8-17(18)22(12)13(2)23)15-5-3-14(4-6-15)11-28(20,26)27/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H2,20,26,27)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).