[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate

C16H15N3O6S — CID 88844156

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3OC)cc2[nH]1
InChIInChI=1S/C16H15N3O6S/c1-23-13-5-3-4-6-14(13)26(21,22)25-10-7-8-11-12(9-10)18-15(17-11)19-16(20)24-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyYLLBISIEQWGMEV-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.52
Rot. Bonds5

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate (PubChem CID 88844156) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
PubChem CID88844156
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3OC)cc2[nH]1
InChIInChI=1S/C16H15N3O6S/c1-23-13-5-3-4-6-14(13)26(21,22)25-10-7-8-11-12(9-10)18-15(17-11)19-16(20)24-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyYLLBISIEQWGMEV-UHFFFAOYSA-N
XLogP2.52
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
methyl N-(6-naphthalen-1-yloxy-1H-benzimidazol-2-yl)carbamate
CID 169450802
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate
CID 160925633
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate (CID 88844156) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3OC)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate?
The InChIKey is YLLBISIEQWGMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-23-13-5-3-4-6-14(13)26(21,22)25-10-7-8-11-12(9-10)18-15(17-11)19-16(20)24-2/h3-9H,1-2H3,(H2,17,18,19,20).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate has a molecular weight of 377.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate is sourced from PubChem (CID 88844156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).