4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid

C22H26N2O7S — CID 57401205

IUPAC4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C22H26N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,12-14H,8-11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyJCBVIKZBKZLYFN-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.04
Rot. Bonds8

About 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid

4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid (PubChem CID 57401205) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid
PubChem CID57401205
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C22H26N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,12-14H,8-11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyJCBVIKZBKZLYFN-UHFFFAOYSA-N
XLogP3.04
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid
CID 57397778
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 24566730
methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
CID 61457605
(2S)-1-(2-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500021
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 45146130
(2S)-1-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500097
1-(2,4-dimethoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 19683272
1-(4-chloro-2-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 4914481
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 2978845
(2R)-1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 9267432
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid (CID 57401205) is 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid is COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid?
The InChIKey is JCBVIKZBKZLYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,12-14H,8-11H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid?
4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid has a molecular weight of 462.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 57401205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).