2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide

C12H11F3N2O4S — CID 96526257

IUPAC2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CC[S@](=O)C1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-1-2-9(10(5-7)17(19)20)11(18)16-8-3-4-22(21)6-8/h1-2,5,8H,3-4,6H2,(H,16,18)/t8-,22-/m0/s1
InChIKeyJDSGICFWIMLVDQ-ZCAPAMDOSA-N
MW336.29 g/mol
LogP1.86
Rot. Bonds3

About 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide

2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 96526257) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID96526257
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CC[S@](=O)C1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-1-2-9(10(5-7)17(19)20)11(18)16-8-3-4-22(21)6-8/h1-2,5,8H,3-4,6H2,(H,16,18)/t8-,22-/m0/s1
InChIKeyJDSGICFWIMLVDQ-ZCAPAMDOSA-N
XLogP1.86
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 119428141
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N-cyclopropyl-4-fluoro-2-nitrobenzamide
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2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
N-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 38112749
CID 175469139
CID 175469139
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 96519556
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide (CID 96526257) is 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@H]1CC[S@](=O)C1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is JDSGICFWIMLVDQ-ZCAPAMDOSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c13-12(14,15)7-1-2-9(10(5-7)17(19)20)11(18)16-8-3-4-22(21)6-8/h1-2,5,8H,3-4,6H2,(H,16,18)/t8-,22-/m0/s1.
What are the key properties of 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide?
2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 336.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 96526257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).