4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine

C17H16F2N2O4S2 — CID 133479976

IUPAC4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C17H16F2N2O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)20-6-4-11(5-7-20)8-12-2-3-13(18)14(19)9-12/h2-3,8-10H,4-7H2,1H3
InChIKeyZCHPGTMOGDOAHW-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.02
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine

4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (PubChem CID 133479976) has the molecular formula C17H16F2N2O4S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
PubChem CID133479976
Molecular FormulaC17H16F2N2O4S2
Molecular Weight414.46 g/mol
Exact Mass414.05
IUPAC Name4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C17H16F2N2O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)20-6-4-11(5-7-20)8-12-2-3-13(18)14(19)9-12/h2-3,8-10H,4-7H2,1H3
InChIKeyZCHPGTMOGDOAHW-UHFFFAOYSA-N
XLogP4.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091
2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-4-methyl-5-nitropyridine
CID 133480016
2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
CID 133440701
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 67190864
[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133424283
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The IUPAC name of 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (CID 133479976) is 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)s1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The InChIKey is ZCHPGTMOGDOAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)20-6-4-11(5-7-20)8-12-2-3-13(18)14(19)9-12/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine has a molecular weight of 414.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is sourced from PubChem (CID 133479976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).