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

C19H13ClF3N3O4S — CID 163243042

IUPAC3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O4S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-31(29,30)12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyTXZARVOHJWFBIU-UHFFFAOYSA-N
MW471.84 g/mol
LogP4.62
Rot. Bonds5

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

3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243042) has the molecular formula C19H13ClF3N3O4S and a molecular weight of 471.84 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243042
Molecular FormulaC19H13ClF3N3O4S
Molecular Weight471.84 g/mol
Exact Mass471.03
IUPAC Name3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(Cl)c1C(F)(F)F
InChIInChI=1S/C19H13ClF3N3O4S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-31(29,30)12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyTXZARVOHJWFBIU-UHFFFAOYSA-N
XLogP4.62
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide-benzoic acid (1/1)
CID 69164440
3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242670
Methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
CID 163242808
Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoate
CID 163242863
3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242888
Methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoate
CID 163242950
Methyl 3-[[4-chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242976
3-[[4-Chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243037
3-[[4-Chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243041
3-[[4-Chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243047
3-[[4,6-Dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243059
3-[[4-Chloro-6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243079

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243042) is 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1ccccc1-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-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is TXZARVOHJWFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4S/c1-10-5-2-3-8-13(10)15-14(19(21,22)23)16(20)25-18(24-15)26-31(29,30)12-7-4-6-11(9-12)17(27)28/h2-9H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 471.84 g/mol, XLogP of 4.62, 5 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-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).