N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C26H24F3N3O3S — CID 10207943

IUPACN-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)N(c1cccc(OC(F)(F)F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24F3N3O3S/c27-26(28,29)35-24-11-6-10-23(17-24)32(36(33,34)25-12-5-4-9-21(25)18-30)22-13-15-31(16-14-22)19-20-7-2-1-3-8-20/h1-12,17,22H,13-16,19H2
InChIKeyWUVZDDIEGVNPTL-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.32
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 10207943) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID10207943
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)N(c1cccc(OC(F)(F)F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24F3N3O3S/c27-26(28,29)35-24-11-6-10-23(17-24)32(36(33,34)25-12-5-4-9-21(25)18-30)22-13-15-31(16-14-22)19-20-7-2-1-3-8-20/h1-12,17,22H,13-16,19H2
InChIKeyWUVZDDIEGVNPTL-UHFFFAOYSA-N
XLogP5.32
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 10207943) is N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)N(c1cccc(OC(F)(F)F)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is WUVZDDIEGVNPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c27-26(28,29)35-24-11-6-10-23(17-24)32(36(33,34)25-12-5-4-9-21(25)18-30)22-13-15-31(16-14-22)19-20-7-2-1-3-8-20/h1-12,17,22H,13-16,19H2.
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 515.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 10207943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).