[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate

C20H21N5O4S — CID 2099071

IUPAC[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C20H21N5O4S/c1-3-25(4-2)30(27,28)13-9-10-16-17(11-13)22-18(21-16)12-29-20(26)19-14-7-5-6-8-15(14)23-24-19/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIDBUYBIWHUUWRC-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.83
Rot. Bonds7

About [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate

[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate (PubChem CID 2099071) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
PubChem CID2099071
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C20H21N5O4S/c1-3-25(4-2)30(27,28)13-9-10-16-17(11-13)22-18(21-16)12-29-20(26)19-14-7-5-6-8-15(14)23-24-19/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIDBUYBIWHUUWRC-UHFFFAOYSA-N
XLogP2.83
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The IUPAC name of [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate (CID 2099071) is [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The canonical SMILES for [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1.
What is the InChIKey of [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
The InChIKey is IDBUYBIWHUUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-3-25(4-2)30(27,28)13-9-10-16-17(11-13)22-18(21-16)12-29-20(26)19-14-7-5-6-8-15(14)23-24-19/h5-11H,3-4,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate?
[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2099071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).