4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C19H18F3NO2S — CID 90553802

IUPAC4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-2-5-15-9-11-18(12-10-15)26(24,25)23-13-4-7-16-6-3-8-17(14-16)19(20,21)22/h3,6,8-12,14,23H,2,5,13H2,1H3
InChIKeyDOFNCIBOMKHJBC-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.99
Rot. Bonds5

About 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553802) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553802
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO2S/c1-2-5-15-9-11-18(12-10-15)26(24,25)23-13-4-7-16-6-3-8-17(14-16)19(20,21)22/h3,6,8-12,14,23H,2,5,13H2,1H3
InChIKeyDOFNCIBOMKHJBC-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 33331887
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331905
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
N-[2-iodo-4-(trifluoromethyl)phenyl]-4-propylbenzenesulfonamide
CID 67034890
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
4-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3792229
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553802) is 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is CCCc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is DOFNCIBOMKHJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-2-5-15-9-11-18(12-10-15)26(24,25)23-13-4-7-16-6-3-8-17(14-16)19(20,21)22/h3,6,8-12,14,23H,2,5,13H2,1H3.
What are the key properties of 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).