N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide

C28H28F3NO4S — CID 70684628

IUPACN-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO4S/c1-4-36-25-16-10-22(11-17-25)18-19-27(33,28(29,30)31)23-12-14-24(15-13-23)32(20-21(2)3)37(34,35)26-8-6-5-7-9-26/h5-17,21,33H,4,20H2,1-3H3
InChIKeyGUGYXTSGMDPJSE-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.74
Rot. Bonds8

About N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide

N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 70684628) has the molecular formula C28H28F3NO4S and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID70684628
Molecular FormulaC28H28F3NO4S
Molecular Weight531.60 g/mol
Exact Mass531.17
IUPAC NameN-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO4S/c1-4-36-25-16-10-22(11-17-25)18-19-27(33,28(29,30)31)23-12-14-24(15-13-23)32(20-21(2)3)37(34,35)26-8-6-5-7-9-26/h5-17,21,33H,4,20H2,1-3H3
InChIKeyGUGYXTSGMDPJSE-UHFFFAOYSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide (CID 70684628) is N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide is CCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is GUGYXTSGMDPJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4S/c1-4-36-25-16-10-22(11-17-25)18-19-27(33,28(29,30)31)23-12-14-24(15-13-23)32(20-21(2)3)37(34,35)26-8-6-5-7-9-26/h5-17,21,33H,4,20H2,1-3H3.
What are the key properties of N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide?
N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 531.60 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 70684628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).