[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C15H17F3N2O3S — CID 9370192

IUPAC[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H17F3N2O3S/c1-9-8-10(9)15(21)19-4-6-20(7-5-19)24(22,23)12-3-2-11(16)13(17)14(12)18/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyLGHXEOKFZIKKTG-NXEZZACHSA-N
MW362.37 g/mol
LogP1.59
Rot. Bonds3

About [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9370192) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9370192
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H17F3N2O3S/c1-9-8-10(9)15(21)19-4-6-20(7-5-19)24(22,23)12-3-2-11(16)13(17)14(12)18/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyLGHXEOKFZIKKTG-NXEZZACHSA-N
XLogP1.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 9370192) is [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is C[C@@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LGHXEOKFZIKKTG-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-9-8-10(9)15(21)19-4-6-20(7-5-19)24(22,23)12-3-2-11(16)13(17)14(12)18/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 362.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9370192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).