4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide

C17H20F3NO2S — CID 101428840

IUPAC4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
SMILESC#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20F3NO2S/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15/h2,8-11,16H,4-5,7,12H2,1,3H3
InChIKeyOFMQNWUJPRTDEN-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.91
Rot. Bonds7

About 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide

4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide (PubChem CID 101428840) has the molecular formula C17H20F3NO2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
PubChem CID101428840
Molecular FormulaC17H20F3NO2S
Molecular Weight359.41 g/mol
Exact Mass359.12
IUPAC Name4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
SMILESC#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20F3NO2S/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15/h2,8-11,16H,4-5,7,12H2,1,3H3
InChIKeyOFMQNWUJPRTDEN-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Toluenesulfonamide, N,N-diethyl-
CID 69539
50487-72-4
CID 351447
Ditolamide
CID 208847
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
CID 710702
4-Methyl-1'-(4-trifluoromethyl-benzenesulfonyl)-[1,4']bipiperidinyl
CID 1433359
N-(4-(5-(diethylamino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567752
N-(4-(5-(allyl(methyl)amino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567773
N-(4-(5-(diethylamino)-5-methylhexyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567916
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533
4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide (CID 101428840) is 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide is C#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The InChIKey is OFMQNWUJPRTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2S/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15/h2,8-11,16H,4-5,7,12H2,1,3H3.
What are the key properties of 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide is sourced from PubChem (CID 101428840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).