methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate

C14H17N3O4S — CID 86812919

IUPACmethyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cnn(C(C)C)c2)c1
InChIInChI=1S/C14H17N3O4S/c1-10(2)17-9-12(8-15-17)16-22(19,20)13-6-4-5-11(7-13)14(18)21-3/h4-10,16H,1-3H3
InChIKeyNVQYZMYLLBURON-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate

methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 86812919) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
PubChem CID86812919
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cnn(C(C)C)c2)c1
InChIInChI=1S/C14H17N3O4S/c1-10(2)17-9-12(8-15-17)16-22(19,20)13-6-4-5-11(7-13)14(18)21-3/h4-10,16H,1-3H3
InChIKeyNVQYZMYLLBURON-UHFFFAOYSA-N
XLogP2.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
N-(1-propan-2-ylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055427
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
methyl 3-[(2-methoxy-5-propan-2-yl-3-pyridinyl)sulfamoyl]benzoate
CID 71041596
2-chloro-N-(1-propan-2-ylpyrazol-4-yl)pyrimidine-5-sulfonamide
CID 62903564
methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
CID 104821299
6-amino-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-sulfonamide
CID 62903961
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate (CID 86812919) is methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2cnn(C(C)C)c2)c1.
What is the InChIKey of methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate?
The InChIKey is NVQYZMYLLBURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10(2)17-9-12(8-15-17)16-22(19,20)13-6-4-5-11(7-13)14(18)21-3/h4-10,16H,1-3H3.
What are the key properties of methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate?
methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 323.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 86812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).