N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide

C25H30F3N5O2S — CID 10142798

IUPACN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
SMILESN#Cc1cc(N2CCN(CCC3CCC(NS(=O)(=O)c4cccnc4)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N5O2S/c26-25(27,28)21-14-20(17-29)15-23(16-21)33-12-10-32(11-13-33)9-7-19-3-5-22(6-4-19)31-36(34,35)24-2-1-8-30-18-24/h1-2,8,14-16,18-19,22,31H,3-7,9-13H2
InChIKeyFZTKOLKXELORMS-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.02
Rot. Bonds7

About N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide

N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide (PubChem CID 10142798) has the molecular formula C25H30F3N5O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
PubChem CID10142798
Molecular FormulaC25H30F3N5O2S
Molecular Weight521.61 g/mol
Exact Mass521.21
IUPAC NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
SMILESN#Cc1cc(N2CCN(CCC3CCC(NS(=O)(=O)c4cccnc4)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N5O2S/c26-25(27,28)21-14-20(17-29)15-23(16-21)33-12-10-32(11-13-33)9-7-19-3-5-22(6-4-19)31-36(34,35)24-2-1-8-30-18-24/h1-2,8,14-16,18-19,22,31H,3-7,9-13H2
InChIKeyFZTKOLKXELORMS-UHFFFAOYSA-N
XLogP4.02
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide (CID 10142798) is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide is N#Cc1cc(N2CCN(CCC3CCC(NS(=O)(=O)c4cccnc4)CC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The InChIKey is FZTKOLKXELORMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2S/c26-25(27,28)21-14-20(17-29)15-23(16-21)33-12-10-32(11-13-33)9-7-19-3-5-22(6-4-19)31-36(34,35)24-2-1-8-30-18-24/h1-2,8,14-16,18-19,22,31H,3-7,9-13H2.
What are the key properties of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide has a molecular weight of 521.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide is sourced from PubChem (CID 10142798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).