N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide

C26H27F4NO3S — CID 142470133

IUPACN-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(CCc2ccc(F)cc2)CCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H27F4NO3S/c1-19-6-16-25(17-7-19)35(32,33)31(2)23(14-10-20-8-12-22(27)13-9-20)15-11-21-4-3-5-24(18-21)34-26(28,29)30/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3
InChIKeyYKRIVVZZSZENEJ-UHFFFAOYSA-N
MW509.57 g/mol
LogP6.29
Rot. Bonds10

About N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide

N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 142470133) has the molecular formula C26H27F4NO3S and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID142470133
Molecular FormulaC26H27F4NO3S
Molecular Weight509.57 g/mol
Exact Mass509.16
IUPAC NameN-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(CCc2ccc(F)cc2)CCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H27F4NO3S/c1-19-6-16-25(17-7-19)35(32,33)31(2)23(14-10-20-8-12-22(27)13-9-20)15-11-21-4-3-5-24(18-21)34-26(28,29)30/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3
InChIKeyYKRIVVZZSZENEJ-UHFFFAOYSA-N
XLogP6.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide (CID 142470133) is N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C(CCc2ccc(F)cc2)CCc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is YKRIVVZZSZENEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4NO3S/c1-19-6-16-25(17-7-19)35(32,33)31(2)23(14-10-20-8-12-22(27)13-9-20)15-11-21-4-3-5-24(18-21)34-26(28,29)30/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3.
What are the key properties of N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide?
N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 509.57 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pentan-3-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 142470133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).