(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

C22H26N2O4S — CID 23658413

IUPAC(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCQSVBPFCYHGUJN-WLHGVMLRSA-N
MW414.53 g/mol
LogP3.58
Rot. Bonds5

About (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (PubChem CID 23658413) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
PubChem CID23658413
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCQSVBPFCYHGUJN-WLHGVMLRSA-N
XLogP3.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (CID 23658413) is (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The InChIKey is CQSVBPFCYHGUJN-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N2S.C4H4O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-3(6)1-2-4(7)8/h3-8,13,19H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
(E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine has a molecular weight of 414.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 23658413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).