N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C19H15F6NO3S — CID 90576082

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)15-8-6-14(7-9-15)13-30(27,28)26-10-1-2-11-29-17-5-3-4-16(12-17)19(23,24)25/h3-9,12,26H,10-11,13H2
InChIKeyTYYOIILRIWSZBE-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 90576082) has the molecular formula C19H15F6NO3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID90576082
Molecular FormulaC19H15F6NO3S
Molecular Weight451.39 g/mol
Exact Mass451.07
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)15-8-6-14(7-9-15)13-30(27,28)26-10-1-2-11-29-17-5-3-4-16(12-17)19(23,24)25/h3-9,12,26H,10-11,13H2
InChIKeyTYYOIILRIWSZBE-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.23
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-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
CID 90576057
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71802980
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90576066
N-[4-[4-[3-(trifluoromethyl)phenoxy]but-2-ynylsulfamoyl]phenyl]acetamide
CID 71803054
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 90576082) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is TYYOIILRIWSZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO3S/c20-18(21,22)15-8-6-14(7-9-15)13-30(27,28)26-10-1-2-11-29-17-5-3-4-16(12-17)19(23,24)25/h3-9,12,26H,10-11,13H2.
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 451.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 90576082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).