4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide

C17H13F2NO3S — CID 51326569

IUPAC4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H13F2NO3S/c18-17(19)24(22,23)15-10-8-14(9-11-15)16(21)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,20,21)
InChIKeyYHTZZTOBSUCOPG-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.46
Rot. Bonds4

About 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide

4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 51326569) has the molecular formula C17H13F2NO3S and a molecular weight of 349.36 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID51326569
Molecular FormulaC17H13F2NO3S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H13F2NO3S/c18-17(19)24(22,23)15-10-8-14(9-11-15)16(21)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,20,21)
InChIKeyYHTZZTOBSUCOPG-UHFFFAOYSA-N
XLogP2.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
4-(difluoromethylsulfonyl)-N-(3-phenylpropyl)benzamide
CID 2446042
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide
CID 55509893
4-(difluoromethylsulfonyl)benzohydrazide
CID 703325
4-(difluoromethylsulfonyl)-N-[(4-methylphenyl)methyl]benzamide
CID 2671565
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
4-(difluoromethylsulfonyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55584493
4-(difluoromethylsulfonyl)-N-(3-methylbutan-2-yl)benzamide
CID 51153952
4-(difluoromethylsulfonyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 55694979
3,5-diacetamido-N-(3-phenylprop-2-ynyl)benzamide
CID 51332394
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide (CID 51326569) is 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide is O=C(NCC#Cc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is YHTZZTOBSUCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3S/c18-17(19)24(22,23)15-10-8-14(9-11-15)16(21)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,12H2,(H,20,21).
What are the key properties of 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide?
4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 349.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 51326569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).