4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid

C26H27ClN4O4S — CID 141139692

IUPAC4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid
SMILESCC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)O)CC3)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O4S/c1-19(35-23-5-3-2-4-6-23)26-28-24-12-11-22(29-13-15-30(16-14-29)36(32,33)34)17-25(24)31(26)18-20-7-9-21(27)10-8-20/h2-12,17,19H,13-16,18H2,1H3,(H,32,33,34)
InChIKeyRPIGNXPVFZUJLO-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.80
Rot. Bonds7

About 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid

4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid (PubChem CID 141139692) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid
PubChem CID141139692
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid
SMILESCC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)O)CC3)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O4S/c1-19(35-23-5-3-2-4-6-23)26-28-24-12-11-22(29-13-15-30(16-14-29)36(32,33)34)17-25(24)31(26)18-20-7-9-21(27)10-8-20/h2-12,17,19H,13-16,18H2,1H3,(H,32,33,34)
InChIKeyRPIGNXPVFZUJLO-UHFFFAOYSA-N
XLogP4.80
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid (CID 141139692) is 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid is CC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)O)CC3)cc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid?
The InChIKey is RPIGNXPVFZUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-19(35-23-5-3-2-4-6-23)26-28-24-12-11-22(29-13-15-30(16-14-29)36(32,33)34)17-25(24)31(26)18-20-7-9-21(27)10-8-20/h2-12,17,19H,13-16,18H2,1H3,(H,32,33,34).
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid?
4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid has a molecular weight of 527.05 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]-2-(1-phenoxyethyl)benzimidazol-5-yl]piperazine-1-sulfonic acid is sourced from PubChem (CID 141139692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).