N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C18H16F3NO2S — CID 86645350

IUPACN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2S/c1-4-17(2,3)22-25(23,24)16-11-7-14(8-12-16)13-5-9-15(10-6-13)18(19,20)21/h1,5-12,22H,2-3H3
InChIKeyLZFUARYRZMUSKQ-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.06
Rot. Bonds4

About N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 86645350) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID86645350
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC NameN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2S/c1-4-17(2,3)22-25(23,24)16-11-7-14(8-12-16)13-5-9-15(10-6-13)18(19,20)21/h1,5-12,22H,2-3H3
InChIKeyLZFUARYRZMUSKQ-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.06
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-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 25044697
N-[4-[4-(2-methylbut-3-yn-2-ylsulfamoyl)phenyl]phenyl]benzamide
CID 86645354
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
CID 114284588
N-but-3-ynyl-4-(trifluoromethyl)benzenesulfonamide
CID 90538003
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-(trifluoromethyl)-N'-[4-(trifluoromethyl)phenyl]benzenesulfonohydrazide
CID 20705865

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 86645350) is N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is C#CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is LZFUARYRZMUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-4-17(2,3)22-25(23,24)16-11-7-14(8-12-16)13-5-9-15(10-6-13)18(19,20)21/h1,5-12,22H,2-3H3.
What are the key properties of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 367.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86645350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).