1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine

C20H28F3N5O2S — CID 118714498

IUPAC1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
SMILESN#Cc1cc(N2CCN(CCC3CCC(NS(N)(=O)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N5O2S/c21-20(22,23)17-11-16(14-24)12-19(13-17)28-9-7-27(8-10-28)6-5-15-1-3-18(4-2-15)26-31(25,29)30/h11-13,15,18,26H,1-10H2,(H2,25,29,30)
InChIKeyWZWOJHTTXVCIBY-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.44
Rot. Bonds6

About 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine

1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine (PubChem CID 118714498) has the molecular formula C20H28F3N5O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
PubChem CID118714498
Molecular FormulaC20H28F3N5O2S
Molecular Weight459.54 g/mol
Exact Mass459.19
IUPAC Name1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
SMILESN#Cc1cc(N2CCN(CCC3CCC(NS(N)(=O)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N5O2S/c21-20(22,23)17-11-16(14-24)12-19(13-17)28-9-7-27(8-10-28)6-5-15-1-3-18(4-2-15)26-31(25,29)30/h11-13,15,18,26H,1-10H2,(H2,25,29,30)
InChIKeyWZWOJHTTXVCIBY-UHFFFAOYSA-N
XLogP2.44
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine?
The IUPAC name of 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine (CID 118714498) is 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine.
What is the SMILES notation for 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine?
The canonical SMILES for 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine is N#Cc1cc(N2CCN(CCC3CCC(NS(N)(=O)=O)CC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine?
The InChIKey is WZWOJHTTXVCIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2S/c21-20(22,23)17-11-16(14-24)12-19(13-17)28-9-7-27(8-10-28)6-5-15-1-3-18(4-2-15)26-31(25,29)30/h11-13,15,18,26H,1-10H2,(H2,25,29,30).
What are the key properties of 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine?
1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine has a molecular weight of 459.54 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine is sourced from PubChem (CID 118714498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).