3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C20H15F3N4O3S — CID 60576219

IUPAC3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C20H15F3N4O3S/c1-2-11-25-31(29,30)17-5-3-4-14(13-17)19(28)26-15-6-8-16(9-7-15)27-18(10-12-24-27)20(21,22)23/h1,3-10,12-13,25H,11H2,(H,26,28)
InChIKeyIDZZTCKQJFIFKZ-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.05
Rot. Bonds6

About 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 60576219) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID60576219
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C20H15F3N4O3S/c1-2-11-25-31(29,30)17-5-3-4-14(13-17)19(28)26-15-6-8-16(9-7-15)27-18(10-12-24-27)20(21,22)23/h1,3-10,12-13,25H,11H2,(H,26,28)
InChIKeyIDZZTCKQJFIFKZ-UHFFFAOYSA-N
XLogP3.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.05
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-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
N-[4-(propylcarbamoyl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55948886
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylsulfonylbenzamide
CID 10184105
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
N-(2-cyclohexylpyrazol-3-yl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 134037675
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-(4-hydroxy-3-methylphenyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 99703386
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55767178

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 60576219) is 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is IDZZTCKQJFIFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-2-11-25-31(29,30)17-5-3-4-14(13-17)19(28)26-15-6-8-16(9-7-15)27-18(10-12-24-27)20(21,22)23/h1,3-10,12-13,25H,11H2,(H,26,28).
What are the key properties of 3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 448.43 g/mol, XLogP of 3.05, 6 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-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 60576219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).