3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid

C16H15Cl2NO4S — CID 50892666

IUPAC3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H15Cl2NO4S/c1-11-2-5-13(6-3-11)24(22,23)19(9-8-16(20)21)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyXJBNJWDXZXXXAG-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.97
Rot. Bonds6

About 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid

3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid (PubChem CID 50892666) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
PubChem CID50892666
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Name3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H15Cl2NO4S/c1-11-2-5-13(6-3-11)24(22,23)19(9-8-16(20)21)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyXJBNJWDXZXXXAG-UHFFFAOYSA-N
XLogP3.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652
3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid
CID 142013975
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetate
CID 8705400
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3876955
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3891915
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 3249148
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
CID 50894227
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid (CID 50892666) is 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is XJBNJWDXZXXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-11-2-5-13(6-3-11)24(22,23)19(9-8-16(20)21)15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 388.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50892666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).