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

C21H16Cl2N4O4S — CID 87317836

IUPAC1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(Nc2c(Cl)cccc2Cl)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C21H16Cl2N4O4S/c1-11-9-12(20(24)28)5-7-17(11)27-18-8-6-13(32(29,30)31)10-16(18)25-21(27)26-19-14(22)3-2-4-15(19)23/h2-10H,1H3,(H2,24,28)(H,25,26)(H,29,30,31)
InChIKeyKRVDNBFKCQSBBV-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.73
Rot. Bonds5

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

1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid (PubChem CID 87317836) has the molecular formula C21H16Cl2N4O4S and a molecular weight of 491.36 g/mol. Its IUPAC name is 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
PubChem CID87317836
Molecular FormulaC21H16Cl2N4O4S
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(Nc2c(Cl)cccc2Cl)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C21H16Cl2N4O4S/c1-11-9-12(20(24)28)5-7-17(11)27-18-8-6-13(32(29,30)31)10-16(18)25-21(27)26-19-14(22)3-2-4-15(19)23/h2-10H,1H3,(H2,24,28)(H,25,26)(H,29,30,31)
InChIKeyKRVDNBFKCQSBBV-UHFFFAOYSA-N
XLogP4.73
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.73
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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Related Compounds

CID 178308394
CID 178308394
CID 166755224
CID 166755224
CID 58562198
CID 58562198
CID 58562370
CID 58562370
CID 87317610
CID 87317610
CID 91597168
CID 91597168
CID 50914308
CID 50914308
CID 55626716
CID 55626716

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The IUPAC name of 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid (CID 87317836) is 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid.
What is the SMILES notation for 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The canonical SMILES for 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid is Cc1cc(C(N)=O)ccc1-n1c(Nc2c(Cl)cccc2Cl)nc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
The InChIKey is KRVDNBFKCQSBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S/c1-11-9-12(20(24)28)5-7-17(11)27-18-8-6-13(32(29,30)31)10-16(18)25-21(27)26-19-14(22)3-2-4-15(19)23/h2-10H,1H3,(H2,24,28)(H,25,26)(H,29,30,31).
What are the key properties of 1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid?
1-(4-carbamoyl-2-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid has a molecular weight of 491.36 g/mol, XLogP of 4.73, 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-methylphenyl)-2-(2,6-dichloroanilino)benzimidazole-5-sulfonic acid is sourced from PubChem (CID 87317836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).