1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine

C24H26Cl3N3O2S — CID 139071632

IUPAC1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine
SMILESCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H26Cl3N3O2S/c1-2-17-33-24(22(30(31)32)20(25)23(26)27)29-15-13-28(14-16-29)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3/b24-22+
InChIKeyMSUHWGGWPQHYKV-ZNTNEXAZSA-N
MW526.92 g/mol
LogP6.87
Rot. Bonds9

About 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine

1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine (PubChem CID 139071632) has the molecular formula C24H26Cl3N3O2S and a molecular weight of 526.92 g/mol. Its IUPAC name is 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine
PubChem CID139071632
Molecular FormulaC24H26Cl3N3O2S
Molecular Weight526.92 g/mol
Exact Mass525.08
IUPAC Name1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine
SMILESCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H26Cl3N3O2S/c1-2-17-33-24(22(30(31)32)20(25)23(26)27)29-15-13-28(14-16-29)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3/b24-22+
InChIKeyMSUHWGGWPQHYKV-ZNTNEXAZSA-N
XLogP6.87
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 56.87
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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Related Compounds

1-(1-(Benzylthio)-3,4,4-trichloro-2-(hydroxy(oxido)amino)-1,3-butadienyl)piperidine
CID 1550320
1-Benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-YL]piperazine
CID 46499541
1-Benzhydryl-4-(3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl)piperazine
CID 91056692
4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
CID 134920721
4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
CID 134920722
1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine
CID 134921039
(e)-4-Benzyl-1-(3,4,4-trichloro-2-nitro-1-(octylthio)buta-1,3-dien-1-yl)piperidine
CID 162344966
(e)-1-Benzhydryl-4-(3,4,4-trichloro-1-(hexylthio)-2-nitrobuta-1,3-dien-1-yl)piperazine
CID 162344988
N,N-Dibenzyl-1-(benzylthio)-3,4,4-trichloro-2-nitro-1,3-butadienylamine
CID 5368246
2-{3,4,4-Trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-YL}-1,2,3,4-tetrahydroisoquinoline
CID 46499535
(2Z)-N,N-dibenzyl-2-nitro-2-(1,3-thiazinan-2-ylidene)ethanamine
CID 13251667
[3-(dimethylamino)-2-nitro-1,3-diphenylpropyl] N,N-dimethylcarbamodithioate
CID 21324590

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine (CID 139071632) is 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine is CCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine?
The InChIKey is MSUHWGGWPQHYKV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C24H26Cl3N3O2S/c1-2-17-33-24(22(30(31)32)20(25)23(26)27)29-15-13-28(14-16-29)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3/b24-22+.
What are the key properties of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine?
1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine has a molecular weight of 526.92 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl]piperazine is sourced from PubChem (CID 139071632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).