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

C21H29F3N4O2S — CID 70692034

IUPACN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H29F3N4O2S/c1-31(29,30)26-19-4-2-16(3-5-19)6-7-27-8-10-28(11-9-27)20-13-17(15-25)12-18(14-20)21(22,23)24/h12-14,16,19,26H,2-11H2,1H3
InChIKeyITEOHYCIFGQEBA-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.20
Rot. Bonds6

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

N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (PubChem CID 70692034) has the molecular formula C21H29F3N4O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
PubChem CID70692034
Molecular FormulaC21H29F3N4O2S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC NameN-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H29F3N4O2S/c1-31(29,30)26-19-4-2-16(3-5-19)6-7-27-8-10-28(11-9-27)20-13-17(15-25)12-18(14-20)21(22,23)24/h12-14,16,19,26H,2-11H2,1H3
InChIKeyITEOHYCIFGQEBA-UHFFFAOYSA-N
XLogP3.20
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide with MolForge

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Related Compounds

[4-[2-[4-[3-Cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
CID 118714496
2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 118714497
1-[3-Cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
CID 118714498
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 70683580
3-cyano-N-((1r,4r)-4-(2-(4-(3-cyano-5-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)cyclohexyl)benzenesulfonamide
CID 44435094
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 70696190
N-[4-(4-methylpiperazino)benzyl][3-(trifluoromethyl)phenyl]methanesulfonamide
CID 2738599
N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 118732599
4-[(1-Methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 56784868
N-{2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl}methanesulfonamide
CID 43957083
N-{2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl}methanesulfonamide
CID 43957182
1-(4-Cyano-2-fluorophenyl)-3-(dimethylsulfamoylamino)piperidine
CID 53601243

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (CID 70692034) is N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The InChIKey is ITEOHYCIFGQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2S/c1-31(29,30)26-19-4-2-16(3-5-19)6-7-27-8-10-28(11-9-27)20-13-17(15-25)12-18(14-20)21(22,23)24/h12-14,16,19,26H,2-11H2,1H3.
What are the key properties of N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide has a molecular weight of 458.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]methanesulfonamide is sourced from PubChem (CID 70692034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).