3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid

C20H18ClN3O4S — CID 163243537

IUPAC3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-11-7-14(19(25)26)9-15(8-11)29(27,28)24-20-22-16(10-17(21)23-20)18-12(2)5-4-6-13(18)3/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyYVJLNRNVSQKIBY-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.22
Rot. Bonds5

About 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid

3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid (PubChem CID 163243537) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid
PubChem CID163243537
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-11-7-14(19(25)26)9-15(8-11)29(27,28)24-20-22-16(10-17(21)23-20)18-12(2)5-4-6-13(18)3/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyYVJLNRNVSQKIBY-UHFFFAOYSA-N
XLogP4.22
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.22
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-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid (CID 163243537) is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid?
The InChIKey is YVJLNRNVSQKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-11-7-14(19(25)26)9-15(8-11)29(27,28)24-20-22-16(10-17(21)23-20)18-12(2)5-4-6-13(18)3/h4-10H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid?
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.22, 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-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 163243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).