methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate

C23H24ClN3O4S — CID 163242970

IUPACmethyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C23H24ClN3O4S/c1-13(2)18-11-6-8-14(3)19(18)20-15(4)21(24)26-23(25-20)27-32(29,30)17-10-7-9-16(12-17)22(28)31-5/h6-13H,1-5H3,(H,25,26,27)
InChIKeyXJAHKZDKLVQYFJ-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.12
Rot. Bonds6

About methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate

methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 163242970) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID163242970
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Namemethyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C23H24ClN3O4S/c1-13(2)18-11-6-8-14(3)19(18)20-15(4)21(24)26-23(25-20)27-32(29,30)17-10-7-9-16(12-17)22(28)31-5/h6-13H,1-5H3,(H,25,26,27)
InChIKeyXJAHKZDKLVQYFJ-UHFFFAOYSA-N
XLogP5.12
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
CID 51335463
methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate
CID 100538266
methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
CID 104821299
methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
CID 163243902
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
CID 167604830
3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242967
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243973
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
CID 163246934
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate (CID 163242970) is methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C(C)C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is XJAHKZDKLVQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-13(2)18-11-6-8-14(3)19(18)20-15(4)21(24)26-23(25-20)27-32(29,30)17-10-7-9-16(12-17)22(28)31-5/h6-13H,1-5H3,(H,25,26,27).
What are the key properties of methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 473.98 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 163242970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).