2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide

C21H23ClN4O3S — CID 55505479

IUPAC2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)25-30(28,29)18-8-9-20(22)19(12-18)21(27)23-11-10-16-13-24-26(14-16)17-6-4-3-5-7-17/h3-9,12-15,25H,10-11H2,1-2H3,(H,23,27)
InChIKeyZWXNTGZOZAAZCG-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.18
Rot. Bonds8

About 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide

2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 55505479) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID55505479
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)25-30(28,29)18-8-9-20(22)19(12-18)21(27)23-11-10-16-13-24-26(14-16)17-6-4-3-5-7-17/h3-9,12-15,25H,10-11H2,1-2H3,(H,23,27)
InChIKeyZWXNTGZOZAAZCG-UHFFFAOYSA-N
XLogP3.18
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(dimethylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000628
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000560
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805
N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 47045068
2-chloro-5-(diethylsulfamoyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 17483208
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000630
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
4-[(2-methylphenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16606761
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70773858
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 131904380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide (CID 55505479) is 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide is CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is ZWXNTGZOZAAZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15(2)25-30(28,29)18-8-9-20(22)19(12-18)21(27)23-11-10-16-13-24-26(14-16)17-6-4-3-5-7-17/h3-9,12-15,25H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 446.96 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 55505479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).