1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine

C16H18Cl3N3O2S — CID 134920861

IUPAC1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCN(C)CC2)cc1
InChIInChI=1S/C16H18Cl3N3O2S/c1-11-3-5-12(6-4-11)25-16(21-9-7-20(2)8-10-21)14(22(23)24)13(17)15(18)19/h3-6H,7-10H2,1-2H3/b16-14-
InChIKeyVGMCSEIVPYTYDY-PEZBUJJGSA-N
MW422.77 g/mol
LogP4.67
Rot. Bonds5

About 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine

1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine (PubChem CID 134920861) has the molecular formula C16H18Cl3N3O2S and a molecular weight of 422.77 g/mol. Its IUPAC name is 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine
PubChem CID134920861
Molecular FormulaC16H18Cl3N3O2S
Molecular Weight422.77 g/mol
Exact Mass421.02
IUPAC Name1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCN(C)CC2)cc1
InChIInChI=1S/C16H18Cl3N3O2S/c1-11-3-5-12(6-4-11)25-16(21-9-7-20(2)8-10-21)14(22(23)24)13(17)15(18)19/h3-6H,7-10H2,1-2H3/b16-14-
InChIKeyVGMCSEIVPYTYDY-PEZBUJJGSA-N
XLogP4.67
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.77
LogP ≤ 54.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine?
The IUPAC name of 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine (CID 134920861) is 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine?
The canonical SMILES for 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine is Cc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine?
The InChIKey is VGMCSEIVPYTYDY-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H18Cl3N3O2S/c1-11-3-5-12(6-4-11)25-16(21-9-7-20(2)8-10-21)14(22(23)24)13(17)15(18)19/h3-6H,7-10H2,1-2H3/b16-14-.
What are the key properties of 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine?
1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine has a molecular weight of 422.77 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine is sourced from PubChem (CID 134920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).