(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

C15H11Cl2N3O5S — CID 23347918

IUPAC(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-12-3-2-11(7-13(12)19-14)26(22,23)25-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyBYGWCYMTSFEQLM-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.82
Rot. Bonds4

About (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (PubChem CID 23347918) has the molecular formula C15H11Cl2N3O5S and a molecular weight of 416.24 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
PubChem CID23347918
Molecular FormulaC15H11Cl2N3O5S
Molecular Weight416.24 g/mol
Exact Mass414.98
IUPAC Name(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-12-3-2-11(7-13(12)19-14)26(22,23)25-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyBYGWCYMTSFEQLM-UHFFFAOYSA-N
XLogP3.82
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The IUPAC name of (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (CID 23347918) is (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is COC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2[nH]1.
What is the InChIKey of (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The InChIKey is BYGWCYMTSFEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-12-3-2-11(7-13(12)19-14)26(22,23)25-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H2,18,19,20,21).
What are the key properties of (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate has a molecular weight of 416.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23347918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).