3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C20H18N4O3S — CID 46468352

IUPAC3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C20H18N4O3S/c1-2-11-23-28(26,27)19-6-3-5-17(14-19)20(25)21-15-16-7-9-18(10-8-16)24-13-4-12-22-24/h1,3-10,12-14,23H,11,15H2,(H,21,25)
InChIKeyUMCRVTHZHFQBRC-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.71
Rot. Bonds7

About 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 46468352) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID46468352
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C20H18N4O3S/c1-2-11-23-28(26,27)19-6-3-5-17(14-19)20(25)21-15-16-7-9-18(10-8-16)24-13-4-12-22-24/h1,3-10,12-14,23H,11,15H2,(H,21,25)
InChIKeyUMCRVTHZHFQBRC-UHFFFAOYSA-N
XLogP1.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-diphenylethyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27018001
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55697733
2,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]quinoxaline-6-carboxamide
CID 55703032
N-[(2-fluorophenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009215
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 33023181
N-[(4-chlorophenyl)methyl]-3-pyrazol-1-ylbenzamide
CID 110698140
4-(furan-2-ylmethylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55699972
3-[(4-methylphenyl)methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109064600
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24550323
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55767178
3-(propan-2-ylsulfamoyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide
CID 46400175

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 46468352) is 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-n3cccn3)cc2)c1.
What is the InChIKey of 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is UMCRVTHZHFQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-11-23-28(26,27)19-6-3-5-17(14-19)20(25)21-15-16-7-9-18(10-8-16)24-13-4-12-22-24/h1,3-10,12-14,23H,11,15H2,(H,21,25).
What are the key properties of 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 394.46 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 46468352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).