N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide

C26H26F4N2O2S — CID 46055379

IUPACN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3
InChIKeyJMWURMVVVOBRDC-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.01
Rot. Bonds6

About N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide

N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 46055379) has the molecular formula C26H26F4N2O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID46055379
Molecular FormulaC26H26F4N2O2S
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC NameN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3
InChIKeyJMWURMVVVOBRDC-UHFFFAOYSA-N
XLogP6.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide (CID 46055379) is N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is JMWURMVVVOBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3.
What are the key properties of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 506.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46055379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).