N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H14F3NO4S — CID 90553121

IUPACN-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C#CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4S/c1-24-14-6-4-13(5-7-14)3-2-12-21-26(22,23)16-10-8-15(9-11-16)25-17(18,19)20/h4-11,21H,12H2,1H3
InChIKeyOIYKXRYHXKWFEY-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.92
Rot. Bonds5

About N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90553121) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90553121
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC NameN-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C#CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4S/c1-24-14-6-4-13(5-7-14)3-2-12-21-26(22,23)16-10-8-15(9-11-16)25-17(18,19)20/h4-11,21H,12H2,1H3
InChIKeyOIYKXRYHXKWFEY-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
CID 90553096
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90553121) is N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide is COc1ccc(C#CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is OIYKXRYHXKWFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-24-14-6-4-13(5-7-14)3-2-12-21-26(22,23)16-10-8-15(9-11-16)25-17(18,19)20/h4-11,21H,12H2,1H3.
What are the key properties of N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 385.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90553121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).