[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C15H16F3N3O5S — CID 51950856

IUPAC[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16F3N3O5S/c16-15(17,18)10-2-1-3-11(8-10)27(25,26)20-6-4-19(5-7-20)14(22)12-9-13(12)21(23)24/h1-3,8,12-13H,4-7,9H2/t12-,13+/m1/s1
InChIKeyGAERUIANRXMPMV-OLZOCXBDSA-N
MW407.37 g/mol
LogP1.20
Rot. Bonds4

About [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 51950856) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID51950856
Molecular FormulaC15H16F3N3O5S
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Name[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16F3N3O5S/c16-15(17,18)10-2-1-3-11(8-10)27(25,26)20-6-4-19(5-7-20)14(22)12-9-13(12)21(23)24/h1-3,8,12-13H,4-7,9H2/t12-,13+/m1/s1
InChIKeyGAERUIANRXMPMV-OLZOCXBDSA-N
XLogP1.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
CID 51951007
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55356993
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17482853
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 51950856) is [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is GAERUIANRXMPMV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16F3N3O5S/c16-15(17,18)10-2-1-3-11(8-10)27(25,26)20-6-4-19(5-7-20)14(22)12-9-13(12)21(23)24/h1-3,8,12-13H,4-7,9H2/t12-,13+/m1/s1.
What are the key properties of [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 407.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 51950856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).