N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide

C25H23F3N2O3S — CID 22042611

IUPACN-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F3N2O3S/c1-19(2)18-30(34(32,33)23-8-4-3-5-9-23)22-12-10-21(11-13-22)24(31,25(26,27)28)15-14-20-7-6-16-29-17-20/h3-13,16-17,19,31H,18H2,1-2H3
InChIKeyYMCZPIAWBPMWLT-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.73
Rot. Bonds6

About N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide

N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide (PubChem CID 22042611) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide
PubChem CID22042611
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC NameN-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F3N2O3S/c1-19(2)18-30(34(32,33)23-8-4-3-5-9-23)22-12-10-21(11-13-22)24(31,25(26,27)28)15-14-20-7-6-16-29-17-20/h3-13,16-17,19,31H,18H2,1-2H3
InChIKeyYMCZPIAWBPMWLT-UHFFFAOYSA-N
XLogP4.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.73
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-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide (CID 22042611) is N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The InChIKey is YMCZPIAWBPMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-19(2)18-30(34(32,33)23-8-4-3-5-9-23)22-12-10-21(11-13-22)24(31,25(26,27)28)15-14-20-7-6-16-29-17-20/h3-13,16-17,19,31H,18H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide has a molecular weight of 488.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22042611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).