1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine

C25H28Cl2N4O2S — CID 122439258

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
SMILESO=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H28Cl2N4O2S/c26-8-1-15-34(32,33)31-13-11-30(12-14-31)25-6-4-21(5-7-25)2-3-22-16-23(18-24(27)17-22)19-29-10-9-28-20-29/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+
InChIKeyBEEQSJMIBJVSRU-NSCUHMNNSA-N
MW519.50 g/mol
LogP4.84
Rot. Bonds9

About 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine (PubChem CID 122439258) has the molecular formula C25H28Cl2N4O2S and a molecular weight of 519.50 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
PubChem CID122439258
Molecular FormulaC25H28Cl2N4O2S
Molecular Weight519.50 g/mol
Exact Mass518.13
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
SMILESO=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H28Cl2N4O2S/c26-8-1-15-34(32,33)31-13-11-30(12-14-31)25-6-4-21(5-7-25)2-3-22-16-23(18-24(27)17-22)19-29-10-9-28-20-29/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+
InChIKeyBEEQSJMIBJVSRU-NSCUHMNNSA-N
XLogP4.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine (CID 122439258) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine is O=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine?
The InChIKey is BEEQSJMIBJVSRU-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2S/c26-8-1-15-34(32,33)31-13-11-30(12-14-31)25-6-4-21(5-7-25)2-3-22-16-23(18-24(27)17-22)19-29-10-9-28-20-29/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine has a molecular weight of 519.50 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine is sourced from PubChem (CID 122439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).