4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

C22H20Cl4N2O2S — CID 134920959

IUPAC4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H20Cl4N2O2S/c23-17-6-8-18(9-7-17)31-22(20(28(29)30)19(24)21(25)26)27-12-10-16(11-13-27)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2/b22-20-
InChIKeyQPHPDMIMOCOCRN-XDOYNYLZSA-N
MW518.29 g/mol
LogP7.72
Rot. Bonds7

About 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134920959) has the molecular formula C22H20Cl4N2O2S and a molecular weight of 518.29 g/mol. Its IUPAC name is 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
PubChem CID134920959
Molecular FormulaC22H20Cl4N2O2S
Molecular Weight518.29 g/mol
Exact Mass516.00
IUPAC Name4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H20Cl4N2O2S/c23-17-6-8-18(9-7-17)31-22(20(28(29)30)19(24)21(25)26)27-12-10-16(11-13-27)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2/b22-20-
InChIKeyQPHPDMIMOCOCRN-XDOYNYLZSA-N
XLogP7.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 57.72
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134920959) is 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The InChIKey is QPHPDMIMOCOCRN-XDOYNYLZSA-N. The full InChI is InChI=1S/C22H20Cl4N2O2S/c23-17-6-8-18(9-7-17)31-22(20(28(29)30)19(24)21(25)26)27-12-10-16(11-13-27)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2/b22-20-.
What are the key properties of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 518.29 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134920959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).