N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide

C22H21F6NO3S — CID 132583760

IUPACN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21F6NO3S/c1-3-4-14-29(33(31,32)19-11-5-16(2)6-12-19)15-13-20(30,22(26,27)28)17-7-9-18(10-8-17)21(23,24)25/h5-12,30H,3-4,14H2,1-2H3
InChIKeyWMQUPTDQDQUOEX-UHFFFAOYSA-N
MW493.47 g/mol
LogP5.22
Rot. Bonds6

About N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide

N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide (PubChem CID 132583760) has the molecular formula C22H21F6NO3S and a molecular weight of 493.47 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
PubChem CID132583760
Molecular FormulaC22H21F6NO3S
Molecular Weight493.47 g/mol
Exact Mass493.11
IUPAC NameN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21F6NO3S/c1-3-4-14-29(33(31,32)19-11-5-16(2)6-12-19)15-13-20(30,22(26,27)28)17-7-9-18(10-8-17)21(23,24)25/h5-12,30H,3-4,14H2,1-2H3
InChIKeyWMQUPTDQDQUOEX-UHFFFAOYSA-N
XLogP5.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide
CID 132583764
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CID 135043115
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
CID 44631649
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
N,N-diethyl-2-(4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetamide
CID 142673074
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 115319055

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide (CID 132583760) is N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide is CCCCN(C#CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide?
The InChIKey is WMQUPTDQDQUOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO3S/c1-3-4-14-29(33(31,32)19-11-5-16(2)6-12-19)15-13-20(30,22(26,27)28)17-7-9-18(10-8-17)21(23,24)25/h5-12,30H,3-4,14H2,1-2H3.
What are the key properties of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide?
N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide has a molecular weight of 493.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 132583760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).