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

C15H12BrN3O5S — CID 23347884

IUPAC(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C15H12BrN3O5S/c1-23-15(20)19-14-17-12-6-5-11(8-13(12)18-14)25(21,22)24-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNXOKKXACBQESEI-UHFFFAOYSA-N
MW426.25 g/mol
LogP3.27
Rot. Bonds4

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

(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (PubChem CID 23347884) has the molecular formula C15H12BrN3O5S and a molecular weight of 426.25 g/mol. Its IUPAC name is (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Name(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
PubChem CID23347884
Molecular FormulaC15H12BrN3O5S
Molecular Weight426.25 g/mol
Exact Mass424.97
IUPAC Name(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C15H12BrN3O5S/c1-23-15(20)19-14-17-12-6-5-11(8-13(12)18-14)25(21,22)24-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNXOKKXACBQESEI-UHFFFAOYSA-N
XLogP3.27
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 53.27
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-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The IUPAC name of (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (CID 23347884) is (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is COC(=O)Nc1nc2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2[nH]1.
What is the InChIKey of (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The InChIKey is NXOKKXACBQESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5S/c1-23-15(20)19-14-17-12-6-5-11(8-13(12)18-14)25(21,22)24-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate has a molecular weight of 426.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23347884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).