tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate

C14H20N4O4S — CID 21440112

IUPACtert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
SMILESCN(C)S(=O)(=O)n1c(N)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C14H20N4O4S/c1-14(2,3)22-12(19)9-6-7-10-11(8-9)18(13(15)16-10)23(20,21)17(4)5/h6-8H,1-5H3,(H2,15,16)
InChIKeyXTBKJDWFCLRUNC-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate

tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate (PubChem CID 21440112) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
PubChem CID21440112
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Nametert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
SMILESCN(C)S(=O)(=O)n1c(N)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C14H20N4O4S/c1-14(2,3)22-12(19)9-6-7-10-11(8-9)18(13(15)16-10)23(20,21)17(4)5/h6-8H,1-5H3,(H2,15,16)
InChIKeyXTBKJDWFCLRUNC-UHFFFAOYSA-N
XLogP1.23
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate (CID 21440112) is tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate is CN(C)S(=O)(=O)n1c(N)nc2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The InChIKey is XTBKJDWFCLRUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-14(2,3)22-12(19)9-6-7-10-11(8-9)18(13(15)16-10)23(20,21)17(4)5/h6-8H,1-5H3,(H2,15,16).
What are the key properties of tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 21440112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).