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

C12H6Cl2F3N3O4S — CID 163243059

IUPAC3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C12H6Cl2F3N3O4S/c13-8-7(12(15,16)17)9(14)19-11(18-8)20-25(23,24)6-3-1-2-5(4-6)10(21)22/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyDJJHSPSLTIGMOJ-UHFFFAOYSA-N
MW416.16 g/mol
LogP3.30
Rot. Bonds4

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

3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243059) has the molecular formula C12H6Cl2F3N3O4S and a molecular weight of 416.16 g/mol. Its IUPAC name is 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243059
Molecular FormulaC12H6Cl2F3N3O4S
Molecular Weight416.16 g/mol
Exact Mass414.94
IUPAC Name3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C12H6Cl2F3N3O4S/c13-8-7(12(15,16)17)9(14)19-11(18-8)20-25(23,24)6-3-1-2-5(4-6)10(21)22/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyDJJHSPSLTIGMOJ-UHFFFAOYSA-N
XLogP3.30
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243059) is 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C(F)(F)F)c(Cl)n2)c1.
What is the InChIKey of 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is DJJHSPSLTIGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O4S/c13-8-7(12(15,16)17)9(14)19-11(18-8)20-25(23,24)6-3-1-2-5(4-6)10(21)22/h1-4H,(H,21,22)(H,18,19,20).
What are the key properties of 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 416.16 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).