2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid

C17H18ClNO4S — CID 50895535

IUPAC2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-11-4-7-15(8-5-11)24(22,23)19(13(3)17(20)21)14-6-9-16(18)12(2)10-14/h4-10,13H,1-3H3,(H,20,21)
InChIKeyVLTYVRXWPNACNC-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.63
Rot. Bonds5

About 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid

2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid (PubChem CID 50895535) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
PubChem CID50895535
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-11-4-7-15(8-5-11)24(22,23)19(13(3)17(20)21)14-6-9-16(18)12(2)10-14/h4-10,13H,1-3H3,(H,20,21)
InChIKeyVLTYVRXWPNACNC-UHFFFAOYSA-N
XLogP3.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid (CID 50895535) is 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid is Cc1ccc(S(=O)(=O)N(c2ccc(Cl)c(C)c2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is VLTYVRXWPNACNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-11-4-7-15(8-5-11)24(22,23)19(13(3)17(20)21)14-6-9-16(18)12(2)10-14/h4-10,13H,1-3H3,(H,20,21).
What are the key properties of 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50895535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).