(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid

C26H35N3O6S — CID 146313027

IUPAC(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1cc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(=O)CC(C)C)ccc1OC
InChIInChI=1S/C26H35N3O6S/c1-7-27(8-2)36(33,34)24-15-20(10-12-23(24)35-6)19-9-11-21-22(14-19)28(26(31)32)16-18(5)29(21)25(30)13-17(3)4/h9-12,14-15,17-18H,7-8,13,16H2,1-6H3,(H,31,32)/t18-/m0/s1
InChIKeyNRMGMRUSOGIQHU-SFHVURJKSA-N
MW517.65 g/mol
LogP4.66
Rot. Bonds8

About (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313027) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313027
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1cc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(=O)CC(C)C)ccc1OC
InChIInChI=1S/C26H35N3O6S/c1-7-27(8-2)36(33,34)24-15-20(10-12-23(24)35-6)19-9-11-21-22(14-19)28(26(31)32)16-18(5)29(21)25(30)13-17(3)4/h9-12,14-15,17-18H,7-8,13,16H2,1-6H3,(H,31,32)/t18-/m0/s1
InChIKeyNRMGMRUSOGIQHU-SFHVURJKSA-N
XLogP4.66
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
5-(1-acetyl-2-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 123852801
(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313073
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313098
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
3-(diethylsulfamoyl)-4-methoxy-N-pentyl-N-propan-2-ylbenzamide
CID 55601920
N-(dicyclopropylmethyl)-3-(diethylsulfamoyl)-4-methoxybenzamide
CID 24620703
(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313177
5-(2-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 178179234
propan-2-yl 4-acetyl-7-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123796013

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313027) is (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid is CCN(CC)S(=O)(=O)c1cc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(=O)CC(C)C)ccc1OC.
What is the InChIKey of (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is NRMGMRUSOGIQHU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-7-27(8-2)36(33,34)24-15-20(10-12-23(24)35-6)19-9-11-21-22(14-19)28(26(31)32)16-18(5)29(21)25(30)13-17(3)4/h9-12,14-15,17-18H,7-8,13,16H2,1-6H3,(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).