methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate

C18H16ClN3O4S — CID 138994607

IUPACmethyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O4S/c1-12-9-17(22(20-12)15-7-4-6-14(19)11-15)21-27(24,25)16-8-3-5-13(10-16)18(23)26-2/h3-11,21H,1-2H3
InChIKeyDPTGNRIDVKAZNC-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.42
Rot. Bonds5

About methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate

methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate (PubChem CID 138994607) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
PubChem CID138994607
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Namemethyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClN3O4S/c1-12-9-17(22(20-12)15-7-4-6-14(19)11-15)21-27(24,25)16-8-3-5-13(10-16)18(23)26-2/h3-11,21H,1-2H3
InChIKeyDPTGNRIDVKAZNC-UHFFFAOYSA-N
XLogP3.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 138994557
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(cyclopropylsulfamoyl)benzamide
CID 55480738
dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate
CID 138994558
methyl 4-methyl-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167852846
methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
CID 104821299
methyl 2-methyl-5-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]pyridine-3-carboxylate
CID 139009903
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
methyl 2,6-dimethoxy-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167870345
4-(butan-2-ylsulfamoyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 55493759
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
2-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110459429
diethyl 2-[[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 11314925

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate (CID 138994607) is methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The InChIKey is DPTGNRIDVKAZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-12-9-17(22(20-12)15-7-4-6-14(19)11-15)21-27(24,25)16-8-3-5-13(10-16)18(23)26-2/h3-11,21H,1-2H3.
What are the key properties of methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate has a molecular weight of 405.86 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 138994607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).