4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid

C19H23NO6S — CID 50895111

IUPAC4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H23NO6S/c1-14-6-9-16(10-7-14)27(23,24)20(12-4-5-19(21)22)17-13-15(25-2)8-11-18(17)26-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyPLQJHEDYMMRXGY-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.07
Rot. Bonds9

About 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid

4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid (PubChem CID 50895111) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
PubChem CID50895111
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H23NO6S/c1-14-6-9-16(10-7-14)27(23,24)20(12-4-5-19(21)22)17-13-15(25-2)8-11-18(17)26-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyPLQJHEDYMMRXGY-UHFFFAOYSA-N
XLogP3.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
ethyl 2-[(4-ethoxy-4-oxobutyl)-(4-methylphenyl)sulfonylamino]-4-methoxybenzoate
CID 10718923
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30215340
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51344354
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 2273005
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
N-(2,5-dimethoxyphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1139820
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid (CID 50895111) is 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid is COc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The InChIKey is PLQJHEDYMMRXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-14-6-9-16(10-7-14)27(23,24)20(12-4-5-19(21)22)17-13-15(25-2)8-11-18(17)26-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22).
What are the key properties of 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid has a molecular weight of 393.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50895111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).