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

C16H11ClF3NO2S — CID 33331896

IUPAC3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF3NO2S/c17-14-7-2-8-15(11-14)24(22,23)21-9-3-5-12-4-1-6-13(10-12)16(18,19)20/h1-2,4,6-8,10-11,21H,9H2
InChIKeyCNAIFSMWJKRYHL-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.69
Rot. Bonds3

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

3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 33331896) has the molecular formula C16H11ClF3NO2S and a molecular weight of 373.78 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID33331896
Molecular FormulaC16H11ClF3NO2S
Molecular Weight373.78 g/mol
Exact Mass373.02
IUPAC Name3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF3NO2S/c17-14-7-2-8-15(11-14)24(22,23)21-9-3-5-12-4-1-6-13(10-12)16(18,19)20/h1-2,4,6-8,10-11,21H,9H2
InChIKeyCNAIFSMWJKRYHL-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.69
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
4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553802
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 33331887
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
CID 90552885
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331905
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90552853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 33331896) is 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is O=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is CNAIFSMWJKRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2S/c17-14-7-2-8-15(11-14)24(22,23)21-9-3-5-12-4-1-6-13(10-12)16(18,19)20/h1-2,4,6-8,10-11,21H,9H2.
What are the key properties of 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 373.78 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 33331896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).