3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C21H26F3NO3S — CID 165177951

IUPAC3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCCCCc1cc(S(=O)(=O)NCC(OCC(F)(F)F)c2ccccc2)ccc1C
InChIInChI=1S/C21H26F3NO3S/c1-3-4-8-18-13-19(12-11-16(18)2)29(26,27)25-14-20(28-15-21(22,23)24)17-9-6-5-7-10-17/h5-7,9-13,20,25H,3-4,8,14-15H2,1-2H3
InChIKeyATOLXIIPZVZZLB-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.94
Rot. Bonds10

About 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 165177951) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID165177951
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCCCCc1cc(S(=O)(=O)NCC(OCC(F)(F)F)c2ccccc2)ccc1C
InChIInChI=1S/C21H26F3NO3S/c1-3-4-8-18-13-19(12-11-16(18)2)29(26,27)25-14-20(28-15-21(22,23)24)17-9-6-5-7-10-17/h5-7,9-13,20,25H,3-4,8,14-15H2,1-2H3
InChIKeyATOLXIIPZVZZLB-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 165177951) is 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is CCCCc1cc(S(=O)(=O)NCC(OCC(F)(F)F)c2ccccc2)ccc1C.
What is the InChIKey of 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is ATOLXIIPZVZZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c1-3-4-8-18-13-19(12-11-16(18)2)29(26,27)25-14-20(28-15-21(22,23)24)17-9-6-5-7-10-17/h5-7,9-13,20,25H,3-4,8,14-15H2,1-2H3.
What are the key properties of 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-N-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 165177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).