methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate

C16H20ClN3O4S — CID 139006653

IUPACmethyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
SMILESCCCC(C)c1cc(NS(=O)(=O)c2cc(Cl)ccc2C(=O)OC)n[nH]1
InChIInChI=1S/C16H20ClN3O4S/c1-4-5-10(2)13-9-15(19-18-13)20-25(22,23)14-8-11(17)6-7-12(14)16(21)24-3/h6-10H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyFNHNIEQUOATSIU-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.55
Rot. Bonds7

About methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate

methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate (PubChem CID 139006653) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
PubChem CID139006653
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Namemethyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
SMILESCCCC(C)c1cc(NS(=O)(=O)c2cc(Cl)ccc2C(=O)OC)n[nH]1
InChIInChI=1S/C16H20ClN3O4S/c1-4-5-10(2)13-9-15(19-18-13)20-25(22,23)14-8-11(17)6-7-12(14)16(21)24-3/h6-10H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyFNHNIEQUOATSIU-UHFFFAOYSA-N
XLogP3.55
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
CID 71852019
methyl 2-methoxy-5-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
CID 154799189
methyl 2-(3-aminobutylsulfamoyl)-4-chlorobenzoate
CID 119972795
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
CID 119968783
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate (CID 139006653) is methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate is CCCC(C)c1cc(NS(=O)(=O)c2cc(Cl)ccc2C(=O)OC)n[nH]1.
What is the InChIKey of methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate?
The InChIKey is FNHNIEQUOATSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c1-4-5-10(2)13-9-15(19-18-13)20-25(22,23)14-8-11(17)6-7-12(14)16(21)24-3/h6-10H,4-5H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate?
methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate has a molecular weight of 385.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 139006653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).