[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C24H23F6N2O3S+ — CID 87661751

IUPAC[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC=Cc1cc(C(F)(F)F)cc(S(=O)(=O)[N+]2(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CCNCC2)c1
InChIInChI=1S/C24H23F6N2O3S/c1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32(9-7-31-8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27/h2-6,11-13,20-21,31H,1,7-10,14H2/q+1/t20-,21+/m0/s1
InChIKeyMKBVWYQYKHOGAW-LEWJYISDSA-N
MW533.51 g/mol
LogP4.81
Rot. Bonds5

About [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 87661751) has the molecular formula C24H23F6N2O3S+ and a molecular weight of 533.51 g/mol. Its IUPAC name is [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID87661751
Molecular FormulaC24H23F6N2O3S+
Molecular Weight533.51 g/mol
Exact Mass533.13
IUPAC Name[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC=Cc1cc(C(F)(F)F)cc(S(=O)(=O)[N+]2(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CCNCC2)c1
InChIInChI=1S/C24H23F6N2O3S/c1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32(9-7-31-8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27/h2-6,11-13,20-21,31H,1,7-10,14H2/q+1/t20-,21+/m0/s1
InChIKeyMKBVWYQYKHOGAW-LEWJYISDSA-N
XLogP4.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 87661751) is [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is C=Cc1cc(C(F)(F)F)cc(S(=O)(=O)[N+]2(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CCNCC2)c1.
What is the InChIKey of [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is MKBVWYQYKHOGAW-LEWJYISDSA-N. The full InChI is InChI=1S/C24H23F6N2O3S/c1-2-15-11-18(24(28,29)30)13-19(12-15)36(34,35)32(9-7-31-8-10-32)22(33)21-14-20(21)16-3-5-17(6-4-16)23(25,26)27/h2-6,11-13,20-21,31H,1,7-10,14H2/q+1/t20-,21+/m0/s1.
What are the key properties of [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 533.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 87661751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).