3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C23H21ClF3N3O4S — CID 163243221

IUPAC3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C23H21ClF3N3O4S/c1-12(2)10-14-7-4-6-13(3)17(14)19-18(23(25,26)27)20(24)29-22(28-19)30-35(33,34)16-9-5-8-15(11-16)21(31)32/h4-9,11-12H,10H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeySPDSKUJEQWTYQJ-UHFFFAOYSA-N
MW527.95 g/mol
LogP5.82
Rot. Bonds7

About 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243221) has the molecular formula C23H21ClF3N3O4S and a molecular weight of 527.95 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243221
Molecular FormulaC23H21ClF3N3O4S
Molecular Weight527.95 g/mol
Exact Mass527.09
IUPAC Name3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C23H21ClF3N3O4S/c1-12(2)10-14-7-4-6-13(3)17(14)19-18(23(25,26)27)20(24)29-22(28-19)30-35(33,34)16-9-5-8-15(11-16)21(31)32/h4-9,11-12H,10H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeySPDSKUJEQWTYQJ-UHFFFAOYSA-N
XLogP5.82
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243221) is 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is SPDSKUJEQWTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4S/c1-12(2)10-14-7-4-6-13(3)17(14)19-18(23(25,26)27)20(24)29-22(28-19)30-35(33,34)16-9-5-8-15(11-16)21(31)32/h4-9,11-12H,10H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 527.95 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).