4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C18H15F3N2O3S — CID 18287038

IUPAC4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-22-27(25,26)16-9-7-14(8-10-16)17(24)23-11-3-5-13-4-2-6-15(12-13)18(19,20)21/h2,4,6-10,12,22H,11H2,1H3,(H,23,24)
InChIKeyJBBOVCKOGIIEFK-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.39
Rot. Bonds4

About 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 18287038) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID18287038
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-22-27(25,26)16-9-7-14(8-10-16)17(24)23-11-3-5-13-4-2-6-15(12-13)18(19,20)21/h2,4,6-10,12,22H,11H2,1H3,(H,23,24)
InChIKeyJBBOVCKOGIIEFK-UHFFFAOYSA-N
XLogP2.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 31871647
4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31872227
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31872438
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553802
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 18287038) is 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is CNS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is JBBOVCKOGIIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-22-27(25,26)16-9-7-14(8-10-16)17(24)23-11-3-5-13-4-2-6-15(12-13)18(19,20)21/h2,4,6-10,12,22H,11H2,1H3,(H,23,24).
What are the key properties of 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 396.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 18287038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).