1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid

C20H13Cl3N4O4S — CID 87317610

IUPAC1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
SMILESNC(=O)c1ccc(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(S(=O)(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C20H13Cl3N4O4S/c21-12-2-1-3-13(22)18(12)26-20-25-15-9-11(32(29,30)31)5-7-17(15)27(20)16-6-4-10(19(24)28)8-14(16)23/h1-9H,(H2,24,28)(H,25,26)(H,29,30,31)
InChIKeyOZEHKHAVZNLALI-UHFFFAOYSA-N
MW511.77 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid

1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid (PubChem CID 87317610) has the molecular formula C20H13Cl3N4O4S and a molecular weight of 511.77 g/mol. Its IUPAC name is 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
PubChem CID87317610
Molecular FormulaC20H13Cl3N4O4S
Molecular Weight511.77 g/mol
Exact Mass509.97
IUPAC Name1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
SMILESNC(=O)c1ccc(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(S(=O)(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C20H13Cl3N4O4S/c21-12-2-1-3-13(22)18(12)26-20-25-15-9-11(32(29,30)31)5-7-17(15)27(20)16-6-4-10(19(24)28)8-14(16)23/h1-9H,(H2,24,28)(H,25,26)(H,29,30,31)
InChIKeyOZEHKHAVZNLALI-UHFFFAOYSA-N
XLogP5.07
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 55.07
H-Bond Donors ≤ 53
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 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The IUPAC name of 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid (CID 87317610) is 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid.
What is the SMILES notation for 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The canonical SMILES for 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid is NC(=O)c1ccc(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(S(=O)(=O)O)ccc32)c(Cl)c1.
What is the InChIKey of 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The InChIKey is OZEHKHAVZNLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O4S/c21-12-2-1-3-13(22)18(12)26-20-25-15-9-11(32(29,30)31)5-7-17(15)27(20)16-6-4-10(19(24)28)8-14(16)23/h1-9H,(H2,24,28)(H,25,26)(H,29,30,31).
What are the key properties of 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid has a molecular weight of 511.77 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-2-chlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid is sourced from PubChem (CID 87317610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).