propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate

C13H18N4O4S — CID 12837966

IUPACpropan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C13H18N4O4S/c1-8(2)21-12(18)9-5-6-10-11(7-9)17(13(14)15-10)22(19,20)16(3)4/h5-8H,1-4H3,(H2,14,15)
InChIKeyYGGMDFYLRHUUIV-UHFFFAOYSA-N
MW326.38 g/mol
LogP0.84
Rot. Bonds4

About propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate

propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate (PubChem CID 12837966) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
PubChem CID12837966
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Namepropan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C13H18N4O4S/c1-8(2)21-12(18)9-5-6-10-11(7-9)17(13(14)15-10)22(19,20)16(3)4/h5-8H,1-4H3,(H2,14,15)
InChIKeyYGGMDFYLRHUUIV-UHFFFAOYSA-N
XLogP0.84
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate (CID 12837966) is propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate is CC(C)OC(=O)c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1.
What is the InChIKey of propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
The InChIKey is YGGMDFYLRHUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-8(2)21-12(18)9-5-6-10-11(7-9)17(13(14)15-10)22(19,20)16(3)4/h5-8H,1-4H3,(H2,14,15).
What are the key properties of propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate?
propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 12837966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).