2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C18H16F3NO2S — CID 33331905

IUPAC2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO2S/c1-13-8-9-14(2)17(11-13)25(23,24)22-10-4-6-15-5-3-7-16(12-15)18(19,20)21/h3,5,7-9,11-12,22H,10H2,1-2H3
InChIKeyAVEFHGHUIGPKKZ-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.65
Rot. Bonds3

About 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 33331905) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID33331905
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO2S/c1-13-8-9-14(2)17(11-13)25(23,24)22-10-4-6-15-5-3-7-16(12-15)18(19,20)21/h3,5,7-9,11-12,22H,10H2,1-2H3
InChIKeyAVEFHGHUIGPKKZ-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.65
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
4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553802
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 166232803
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 33331887
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 32995754
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
N-(2-amino-2-methylpropyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119988451
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
N-[2-(ethylamino)ethyl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973462

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 33331905) is 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is AVEFHGHUIGPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-13-8-9-14(2)17(11-13)25(23,24)22-10-4-6-15-5-3-7-16(12-15)18(19,20)21/h3,5,7-9,11-12,22H,10H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 367.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 33331905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).