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

C17H14F3NO3S — CID 90553249

IUPACN-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3S/c1-24-16-10-3-2-6-13(16)7-5-11-21-25(22,23)15-9-4-8-14(12-15)17(18,19)20/h2-4,6,8-10,12,21H,11H2,1H3
InChIKeyLNOMDAHUSFOAFJ-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.04
Rot. Bonds4

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

N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 90553249) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID90553249
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3S/c1-24-16-10-3-2-6-13(16)7-5-11-21-25(22,23)15-9-4-8-14(12-15)17(18,19)20/h2-4,6,8-10,12,21H,11H2,1H3
InChIKeyLNOMDAHUSFOAFJ-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.04
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

N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90598156
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
N-(2-methoxyphenyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548694
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
N-[4-(2-methoxyphenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2194167

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide (CID 90553249) is N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccccc1C#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LNOMDAHUSFOAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-24-16-10-3-2-6-13(16)7-5-11-21-25(22,23)15-9-4-8-14(12-15)17(18,19)20/h2-4,6,8-10,12,21H,11H2,1H3.
What are the key properties of N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 369.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).