3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid

C24H19F2N3O5S — CID 166182996

IUPAC3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1ccc(F)cc1C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C24H19F2N3O5S/c1-13-20(26)9-17(24(31)32)10-22(13)35(33,34)29-21-8-7-18(25)11-19(21)23(30)28-14(2)16-5-3-15(12-27)4-6-16/h3-11,14,29H,1-2H3,(H,28,30)(H,31,32)
InChIKeyHWJAYDAZLNSRJR-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.13
Rot. Bonds7

About 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid

3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 166182996) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid
PubChem CID166182996
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1ccc(F)cc1C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C24H19F2N3O5S/c1-13-20(26)9-17(24(31)32)10-22(13)35(33,34)29-21-8-7-18(25)11-19(21)23(30)28-14(2)16-5-3-15(12-27)4-6-16/h3-11,14,29H,1-2H3,(H,28,30)(H,31,32)
InChIKeyHWJAYDAZLNSRJR-UHFFFAOYSA-N
XLogP4.13
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
CID 60736786
3,4-dimethyl-5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24671753
3-[(3-cyano-4-fluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71880894
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
N-[1-(4-cyanophenyl)ethyl]-2,5-dimethylthiophene-3-carboxamide
CID 47161800
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 92683182

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid (CID 166182996) is 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1ccc(F)cc1C(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is HWJAYDAZLNSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-13-20(26)9-17(24(31)32)10-22(13)35(33,34)29-21-8-7-18(25)11-19(21)23(30)28-14(2)16-5-3-15(12-27)4-6-16/h3-11,14,29H,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid?
3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 499.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-cyanophenyl)ethylcarbamoyl]-4-fluorophenyl]sulfamoyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 166182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).