6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

C25H22ClN5O2S — CID 10458352

IUPAC6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccc(Cl)cc4)[nH]c3-c3ccccc3)cc21
InChIInChI=1S/C25H22ClN5O2S/c1-15(2)34(32,33)31-21-14-18(10-13-20(21)28-25(31)27)23-22(16-6-4-3-5-7-16)29-24(30-23)17-8-11-19(26)12-9-17/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyMRTDMTBQTBCJDJ-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.58
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (PubChem CID 10458352) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
PubChem CID10458352
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccc(Cl)cc4)[nH]c3-c3ccccc3)cc21
InChIInChI=1S/C25H22ClN5O2S/c1-15(2)34(32,33)31-21-14-18(10-13-20(21)28-25(31)27)23-22(16-6-4-3-5-7-16)29-24(30-23)17-8-11-19(26)12-9-17/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyMRTDMTBQTBCJDJ-UHFFFAOYSA-N
XLogP5.58
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The IUPAC name of 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (CID 10458352) is 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccc(Cl)cc4)[nH]c3-c3ccccc3)cc21.
What is the InChIKey of 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The InChIKey is MRTDMTBQTBCJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-15(2)34(32,33)31-21-14-18(10-13-20(21)28-25(31)27)23-22(16-6-4-3-5-7-16)29-24(30-23)17-8-11-19(26)12-9-17/h3-15H,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine has a molecular weight of 492.00 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 10458352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).