4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid

C23H17ClF6N2O4S — CID 87338213

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)(c1ccc(N(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H17ClF6N2O4S/c1-21(2,23(28,29)30)14-5-7-16(8-6-14)32(19-18(24)11-15(12-31-19)22(25,26)27)37(35,36)17-9-3-13(4-10-17)20(33)34/h3-12H,1-2H3,(H,33,34)
InChIKeyYUZDMOFYVBNBGE-UHFFFAOYSA-N
MW566.91 g/mol
LogP6.82
Rot. Bonds6

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 87338213) has the molecular formula C23H17ClF6N2O4S and a molecular weight of 566.91 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID87338213
Molecular FormulaC23H17ClF6N2O4S
Molecular Weight566.91 g/mol
Exact Mass566.05
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)(c1ccc(N(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H17ClF6N2O4S/c1-21(2,23(28,29)30)14-5-7-16(8-6-14)32(19-18(24)11-15(12-31-19)22(25,26)27)37(35,36)17-9-3-13(4-10-17)20(33)34/h3-12H,1-2H3,(H,33,34)
InChIKeyYUZDMOFYVBNBGE-UHFFFAOYSA-N
XLogP6.82
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid (CID 87338213) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid is CC(C)(c1ccc(N(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is YUZDMOFYVBNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O4S/c1-21(2,23(28,29)30)14-5-7-16(8-6-14)32(19-18(24)11-15(12-31-19)22(25,26)27)37(35,36)17-9-3-13(4-10-17)20(33)34/h3-12H,1-2H3,(H,33,34).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 566.91 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 87338213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).