N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide

C21H23N3O3S — CID 47045068

IUPACN-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-16(2)28(26,27)20-10-8-18(9-11-20)21(25)22-13-12-17-14-23-24(15-17)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,25)
InChIKeyIBJGUWPWYMUZMB-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide

N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide (PubChem CID 47045068) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
PubChem CID47045068
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-16(2)28(26,27)20-10-8-18(9-11-20)21(25)22-13-12-17-14-23-24(15-17)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,25)
InChIKeyIBJGUWPWYMUZMB-UHFFFAOYSA-N
XLogP3.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylphenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16606761
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000630
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55505479
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70773858
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805
2-methyl-1,3-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]isoindole-5-carboxamide
CID 55517644
3-(benzylsulfamoyl)-4-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55505346
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide (CID 47045068) is N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)c1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The InChIKey is IBJGUWPWYMUZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-16(2)28(26,27)20-10-8-18(9-11-20)21(25)22-13-12-17-14-23-24(15-17)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 47045068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).