1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid

C23H27BrN2O4S — CID 20841457

IUPAC1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid
SMILESCC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23BrN2S.C4H4O4/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-9,14-15H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXBFGUGRJJNYNRW-BTJKTKAUSA-N
MW507.45 g/mol
LogP4.62
Rot. Bonds6

About 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid

1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid (PubChem CID 20841457) has the molecular formula C23H27BrN2O4S and a molecular weight of 507.45 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid
PubChem CID20841457
Molecular FormulaC23H27BrN2O4S
Molecular Weight507.45 g/mol
Exact Mass506.09
IUPAC Name1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid
SMILESCC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23BrN2S.C4H4O4/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-9,14-15H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXBFGUGRJJNYNRW-BTJKTKAUSA-N
XLogP4.62
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid (CID 20841457) is 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid is CC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid?
The InChIKey is XBFGUGRJJNYNRW-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23BrN2S.C4H4O4/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-9,14-15H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid?
1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid has a molecular weight of 507.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20841457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).