3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid

C16H15ClFNO4S — CID 50895710

IUPAC3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(CCC(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H15ClFNO4S/c1-11-10-13(4-7-15(11)17)19(9-8-16(20)21)24(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyUQKRBPRLCPYIRV-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.46
Rot. Bonds6

About 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid

3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid (PubChem CID 50895710) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
PubChem CID50895710
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(CCC(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H15ClFNO4S/c1-11-10-13(4-7-15(11)17)19(9-8-16(20)21)24(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyUQKRBPRLCPYIRV-UHFFFAOYSA-N
XLogP3.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1337068
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The IUPAC name of 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid (CID 50895710) is 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid is Cc1cc(N(CCC(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The InChIKey is UQKRBPRLCPYIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-11-10-13(4-7-15(11)17)19(9-8-16(20)21)24(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid is sourced from PubChem (CID 50895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).