propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

C12H15N3O5S — CID 10267712

IUPACpropyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCCCOS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C12H15N3O5S/c1-3-6-20-21(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyJWYUIYDTDYQAGR-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.86
Rot. Bonds5

About propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (PubChem CID 10267712) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namepropyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
PubChem CID10267712
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Namepropyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCCCOS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C12H15N3O5S/c1-3-6-20-21(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyJWYUIYDTDYQAGR-UHFFFAOYSA-N
XLogP1.86
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.86
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 propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The IUPAC name of propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (CID 10267712) is propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is CCCOS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The InChIKey is JWYUIYDTDYQAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-3-6-20-21(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate has a molecular weight of 313.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 10267712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).