2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H18F3N3O6S2 — CID 11918436

IUPAC2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H18F3N3O6S2/c20-19(21,22)33(30,31)15-6-7-17(16(12-15)25(27)28)32(29)13-18(26)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/t32-/m1/s1
InChIKeyMISBPIXSCSWYHI-JGCGQSQUSA-N
MW505.50 g/mol
LogP2.34
Rot. Bonds6

About 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 11918436) has the molecular formula C19H18F3N3O6S2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID11918436
Molecular FormulaC19H18F3N3O6S2
Molecular Weight505.50 g/mol
Exact Mass505.06
IUPAC Name2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H18F3N3O6S2/c20-19(21,22)33(30,31)15-6-7-17(16(12-15)25(27)28)32(29)13-18(26)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/t32-/m1/s1
InChIKeyMISBPIXSCSWYHI-JGCGQSQUSA-N
XLogP2.34
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
CID 21209870
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760383
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 11918436) is 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is MISBPIXSCSWYHI-JGCGQSQUSA-N. The full InChI is InChI=1S/C19H18F3N3O6S2/c20-19(21,22)33(30,31)15-6-7-17(16(12-15)25(27)28)32(29)13-18(26)24-10-8-23(9-11-24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/t32-/m1/s1.
What are the key properties of 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 505.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).