1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride

C9H9Cl2N3O5S — CID 88721398

IUPAC1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride
SMILESCOC(=O)Nc1nc2cc(S(=O)(=O)O)ccc2n1Cl.Cl
InChIInChI=1S/C9H8ClN3O5S.ClH/c1-18-9(14)12-8-11-6-4-5(19(15,16)17)2-3-7(6)13(8)10;/h2-4H,1H3,(H,11,12,14)(H,15,16,17);1H
InChIKeyOBUAOFXLHUKRRM-UHFFFAOYSA-N
MW342.16 g/mol
LogP1.88
Rot. Bonds2

About 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride

1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride (PubChem CID 88721398) has the molecular formula C9H9Cl2N3O5S and a molecular weight of 342.16 g/mol. Its IUPAC name is 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride
PubChem CID88721398
Molecular FormulaC9H9Cl2N3O5S
Molecular Weight342.16 g/mol
Exact Mass340.96
IUPAC Name1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride
SMILESCOC(=O)Nc1nc2cc(S(=O)(=O)O)ccc2n1Cl.Cl
InChIInChI=1S/C9H8ClN3O5S.ClH/c1-18-9(14)12-8-11-6-4-5(19(15,16)17)2-3-7(6)13(8)10;/h2-4H,1H3,(H,11,12,14)(H,15,16,17);1H
InChIKeyOBUAOFXLHUKRRM-UHFFFAOYSA-N
XLogP1.88
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride?
The IUPAC name of 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride (CID 88721398) is 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride?
The canonical SMILES for 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride is COC(=O)Nc1nc2cc(S(=O)(=O)O)ccc2n1Cl.Cl.
What is the InChIKey of 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride?
The InChIKey is OBUAOFXLHUKRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O5S.ClH/c1-18-9(14)12-8-11-6-4-5(19(15,16)17)2-3-7(6)13(8)10;/h2-4H,1H3,(H,11,12,14)(H,15,16,17);1H.
What are the key properties of 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride?
1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride has a molecular weight of 342.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride is sourced from PubChem (CID 88721398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).