N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide

C14H16F3NO3S — CID 90576057

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c1-11(2)22(19,20)18-8-3-4-9-21-13-7-5-6-12(10-13)14(15,16)17/h5-7,10-11,18H,8-9H2,1-2H3
InChIKeyFKHNJJYDDQYASH-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.42
Rot. Bonds5

About N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide (PubChem CID 90576057) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
PubChem CID90576057
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c1-11(2)22(19,20)18-8-3-4-9-21-13-7-5-6-12(10-13)14(15,16)17/h5-7,10-11,18H,8-9H2,1-2H3
InChIKeyFKHNJJYDDQYASH-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.42
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]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
N-[3-[4-(propan-2-ylsulfonylamino)but-2-ynoxy]phenyl]acetamide
CID 90577537
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
N-[4-[4-[3-(trifluoromethyl)phenoxy]but-2-ynylsulfamoyl]phenyl]acetamide
CID 71803054
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90576066
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90579555
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide (CID 90576057) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide?
The InChIKey is FKHNJJYDDQYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-11(2)22(19,20)18-8-3-4-9-21-13-7-5-6-12(10-13)14(15,16)17/h5-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide has a molecular weight of 335.35 g/mol, XLogP of 2.42, 5 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]propane-2-sulfonamide is sourced from PubChem (CID 90576057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).