[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

C15H11Cl2N3O5S — CID 87123415

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-11-6-5-8(7-12(11)19-14)25-26(22,23)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyRHTMVMVHTOFWNI-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.82
Rot. Bonds4

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 87123415) has the molecular formula C15H11Cl2N3O5S and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
PubChem CID87123415
Molecular FormulaC15H11Cl2N3O5S
Molecular Weight416.24 g/mol
Exact Mass414.98
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-11-6-5-8(7-12(11)19-14)25-26(22,23)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyRHTMVMVHTOFWNI-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 [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (CID 87123415) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is RHTMVMVHTOFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-11-6-5-8(7-12(11)19-14)25-26(22,23)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate 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 [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 87123415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).