2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile

C18H15ClF3N3O4S2 — CID 2538529

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O4S2/c19-16-6-5-14(11-15(16)18(20,21)22)30(26,27)24-7-9-25(10-8-24)31(28,29)17-4-2-1-3-13(17)12-23/h1-6,11H,7-10H2
InChIKeyURWIGYBFTNDEMM-UHFFFAOYSA-N
MW493.92 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 2538529) has the molecular formula C18H15ClF3N3O4S2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID2538529
Molecular FormulaC18H15ClF3N3O4S2
Molecular Weight493.92 g/mol
Exact Mass493.01
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O4S2/c19-16-6-5-14(11-15(16)18(20,21)22)30(26,27)24-7-9-25(10-8-24)31(28,29)17-4-2-1-3-13(17)12-23/h1-6,11H,7-10H2
InChIKeyURWIGYBFTNDEMM-UHFFFAOYSA-N
XLogP2.93
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile (CID 2538529) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is URWIGYBFTNDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4S2/c19-16-6-5-14(11-15(16)18(20,21)22)30(26,27)24-7-9-25(10-8-24)31(28,29)17-4-2-1-3-13(17)12-23/h1-6,11H,7-10H2.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 493.92 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 2538529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).