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

C25H25ClN6O2S — CID 121481842

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine
SMILESO=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H25ClN6O2S/c26-23-14-21(13-22(15-23)17-30-8-7-27-19-30)2-1-20-3-5-24(6-4-20)31-9-11-32(12-10-31)35(33,34)25-16-28-18-29-25/h1-8,13-16,18-19H,9-12,17H2,(H,28,29)/b2-1+
InChIKeySCXFCHODASETQU-OWOJBTEDSA-N
MW509.04 g/mol
LogP3.99
Rot. Bonds7

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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine (PubChem CID 121481842) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine
PubChem CID121481842
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine
SMILESO=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C25H25ClN6O2S/c26-23-14-21(13-22(15-23)17-30-8-7-27-19-30)2-1-20-3-5-24(6-4-20)31-9-11-32(12-10-31)35(33,34)25-16-28-18-29-25/h1-8,13-16,18-19H,9-12,17H2,(H,28,29)/b2-1+
InChIKeySCXFCHODASETQU-OWOJBTEDSA-N
XLogP3.99
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine (CID 121481842) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine is O=S(=O)(c1cnc[nH]1)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-(1H-imidazol-5-ylsulfonyl)piperazine?
The InChIKey is SCXFCHODASETQU-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c26-23-14-21(13-22(15-23)17-30-8-7-27-19-30)2-1-20-3-5-24(6-4-20)31-9-11-32(12-10-31)35(33,34)25-16-28-18-29-25/h1-8,13-16,18-19H,9-12,17H2,(H,28,29)/b2-1+.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(1H-imidazol-5-ylsulfonyl)piperazine has a molecular weight of 509.04 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1H-imidazol-5-ylsulfonyl)piperazine is sourced from PubChem (CID 121481842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).