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

C22H24F3NO4S — CID 132583764

IUPACN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#CC(O)(c1ccc(OC)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24F3NO4S/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3
InChIKeyAQPGNNSRSDQEQR-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.21
Rot. Bonds7

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

N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide (PubChem CID 132583764) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide
PubChem CID132583764
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC NameN-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#CC(O)(c1ccc(OC)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24F3NO4S/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3
InChIKeyAQPGNNSRSDQEQR-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
CID 132583760
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene
CID 90698059
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
N-butyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 71107488
N,N-dibutyl-4-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 2187490
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide (CID 132583764) is N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide is CCCCN(C#CC(O)(c1ccc(OC)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-methoxyphenyl)but-1-ynyl]benzenesulfonamide?
The InChIKey is AQPGNNSRSDQEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3.
What are the key properties of N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide?
N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)but-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 132583764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).