methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate

C27H24ClN3O5S — CID 163243902

IUPACmethyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3COCc3ccccc3)n2)c1
InChIInChI=1S/C27H24ClN3O5S/c1-18-8-6-12-21(17-36-16-19-9-4-3-5-10-19)25(18)23-15-24(28)30-27(29-23)31-37(33,34)22-13-7-11-20(14-22)26(32)35-2/h3-15H,16-17H2,1-2H3,(H,29,30,31)
InChIKeyJTCBRWSLKQGLQX-UHFFFAOYSA-N
MW538.03 g/mol
LogP5.41
Rot. Bonds9

About methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate

methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 163243902) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID163243902
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Namemethyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3COCc3ccccc3)n2)c1
InChIInChI=1S/C27H24ClN3O5S/c1-18-8-6-12-21(17-36-16-19-9-4-3-5-10-19)25(18)23-15-24(28)30-27(29-23)31-37(33,34)22-13-7-11-20(14-22)26(32)35-2/h3-15H,16-17H2,1-2H3,(H,29,30,31)
InChIKeyJTCBRWSLKQGLQX-UHFFFAOYSA-N
XLogP5.41
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246534
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242879
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
CID 163246102
methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
CID 104821299
3-[(3S,6R)-4-benzyl-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246645
3-[[4-[[(2R)-1-(benzylamino)propan-2-yl]amino]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242679
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate (CID 163243902) is methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3COCc3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is JTCBRWSLKQGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-18-8-6-12-21(17-36-16-19-9-4-3-5-10-19)25(18)23-15-24(28)30-27(29-23)31-37(33,34)22-13-7-11-20(14-22)26(32)35-2/h3-15H,16-17H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 538.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 163243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).