2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide

C20H20ClFN4O3S — CID 37394019

IUPAC2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCn2cccn2)c1
InChIInChI=1S/C20H20ClFN4O3S/c1-25(16-6-4-15(22)5-7-16)30(28,29)17-8-9-19(21)18(14-17)20(27)23-10-2-12-26-13-3-11-24-26/h3-9,11,13-14H,2,10,12H2,1H3,(H,23,27)
InChIKeyALCVPGSPUPPYRI-UHFFFAOYSA-N
MW450.92 g/mol
LogP3.32
Rot. Bonds8

About 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide

2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide (PubChem CID 37394019) has the molecular formula C20H20ClFN4O3S and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide
PubChem CID37394019
Molecular FormulaC20H20ClFN4O3S
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC Name2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCn2cccn2)c1
InChIInChI=1S/C20H20ClFN4O3S/c1-25(16-6-4-15(22)5-7-16)30(28,29)17-8-9-19(21)18(14-17)20(27)23-10-2-12-26-13-3-11-24-26/h3-9,11,13-14H,2,10,12H2,1H3,(H,23,27)
InChIKeyALCVPGSPUPPYRI-UHFFFAOYSA-N
XLogP3.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide?
The IUPAC name of 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide (CID 37394019) is 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide?
The canonical SMILES for 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCn2cccn2)c1.
What is the InChIKey of 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide?
The InChIKey is ALCVPGSPUPPYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c1-25(16-6-4-15(22)5-7-16)30(28,29)17-8-9-19(21)18(14-17)20(27)23-10-2-12-26-13-3-11-24-26/h3-9,11,13-14H,2,10,12H2,1H3,(H,23,27).
What are the key properties of 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide?
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide has a molecular weight of 450.92 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-pyrazol-1-ylpropyl)benzamide is sourced from PubChem (CID 37394019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).