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

C22H17F3N2O4S — CID 155271200

IUPAC4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccnc2)c1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)16-6-8-17(15-2-1-9-26-12-15)19(11-16)27-32(30,31)20-10-14(21(28)29)5-7-18(20)13-3-4-13/h1-2,5-13,27H,3-4H2,(H,28,29)
InChIKeyOMUQZFCNJBZRHZ-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.14
Rot. Bonds6

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

4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271200) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271200
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccnc2)c1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)16-6-8-17(15-2-1-9-26-12-15)19(11-16)27-32(30,31)20-10-14(21(28)29)5-7-18(20)13-3-4-13/h1-2,5-13,27H,3-4H2,(H,28,29)
InChIKeyOMUQZFCNJBZRHZ-UHFFFAOYSA-N
XLogP5.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271200) is 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccnc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is OMUQZFCNJBZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)16-6-8-17(15-2-1-9-26-12-15)19(11-16)27-32(30,31)20-10-14(21(28)29)5-7-18(20)13-3-4-13/h1-2,5-13,27H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 462.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).