3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C26H34F3N3O2S — CID 44525871

IUPAC3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(c1cccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H34F3N3O2S/c1-20(31-15-11-24(12-16-31)32-13-3-2-4-14-32)22-8-6-10-25(18-22)35(33,34)30-19-21-7-5-9-23(17-21)26(27,28)29/h5-10,17-18,20,24,30H,2-4,11-16,19H2,1H3
InChIKeyKSWHTBGJBMZWPM-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.20
Rot. Bonds7

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

3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 44525871) has the molecular formula C26H34F3N3O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID44525871
Molecular FormulaC26H34F3N3O2S
Molecular Weight509.64 g/mol
Exact Mass509.23
IUPAC Name3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(c1cccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H34F3N3O2S/c1-20(31-15-11-24(12-16-31)32-13-3-2-4-14-32)22-8-6-10-25(18-22)35(33,34)30-19-21-7-5-9-23(17-21)26(27,28)29/h5-10,17-18,20,24,30H,2-4,11-16,19H2,1H3
InChIKeyKSWHTBGJBMZWPM-UHFFFAOYSA-N
XLogP5.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 44525871) is 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(c1cccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is KSWHTBGJBMZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O2S/c1-20(31-15-11-24(12-16-31)32-13-3-2-4-14-32)22-8-6-10-25(18-22)35(33,34)30-19-21-7-5-9-23(17-21)26(27,28)29/h5-10,17-18,20,24,30H,2-4,11-16,19H2,1H3.
What are the key properties of 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 509.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 44525871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).