4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C21H17F3N2O4S — CID 155271610

IUPAC4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C21H17F3N2O4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)26-18-11-16(21(22,23)24)7-8-17(18)15-4-3-9-25-12-15/h3-12,26H,2H2,1H3,(H,27,28)
InChIKeyOQHKAKYMMYMDSO-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.83
Rot. Bonds6

About 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271610) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271610
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C21H17F3N2O4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)26-18-11-16(21(22,23)24)7-8-17(18)15-4-3-9-25-12-15/h3-12,26H,2H2,1H3,(H,27,28)
InChIKeyOQHKAKYMMYMDSO-UHFFFAOYSA-N
XLogP4.83
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86280646
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3-(Quinolin-8-ylsulfonylamino)benzoic acid
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2-[[3-[4-[4-(Trifluoromethyl)phenyl]indol-1-yl]phenyl]sulfamoyl]benzoic acid
CID 68291024
3-[[3-[4-[4-(Trifluoromethyl)phenyl]indol-1-yl]phenyl]sulfamoyl]benzoic acid
CID 68291066
(Z)-1-(4-amino-2-fluorobut-2-en-1-yl)-3-(3-(N,N-dimethylsulfamoyl)phenyl)-2-methyl-1H-indole-6-carboxylic acid
CID 130340717
3-(Pyridine-3-sulfonamido)benzoic acid
CID 20465959
3-Pyridin-4-yl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid
CID 56864479
3-Pyridin-3-yl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid
CID 56867447
4-[2-[2-(Quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid
CID 150302271

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271610) is 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is OQHKAKYMMYMDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)26-18-11-16(21(22,23)24)7-8-17(18)15-4-3-9-25-12-15/h3-12,26H,2H2,1H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 450.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).