1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine

C18H16ClF3N2O4S — CID 139507437

IUPAC1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCCCC1
InChIInChI=1S/C18H16ClF3N2O4S/c19-15-6-4-12(10-14(15)18(20,21)22)29(27,28)13-5-7-16(24(25)26)17(11-13)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2
InChIKeyLLCDEFQWBSNEML-UHFFFAOYSA-N
MW448.85 g/mol
LogP5.09
Rot. Bonds4

About 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine (PubChem CID 139507437) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
PubChem CID139507437
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCCCC1
InChIInChI=1S/C18H16ClF3N2O4S/c19-15-6-4-12(10-14(15)18(20,21)22)29(27,28)13-5-7-16(24(25)26)17(11-13)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2
InChIKeyLLCDEFQWBSNEML-UHFFFAOYSA-N
XLogP5.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.85
LogP ≤ 55.09
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

1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
CID 153379618
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine?
The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine (CID 139507437) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine.
What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine?
The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCCCC1.
What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine?
The InChIKey is LLCDEFQWBSNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c19-15-6-4-12(10-14(15)18(20,21)22)29(27,28)13-5-7-16(24(25)26)17(11-13)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine?
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine has a molecular weight of 448.85 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine is sourced from PubChem (CID 139507437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).