ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate

C13H17N3O4S — CID 12837956

IUPACethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(N)n2S(=O)(=O)C(C)C
InChIInChI=1S/C13H17N3O4S/c1-4-20-12(17)9-5-6-11-10(7-9)15-13(14)16(11)21(18,19)8(2)3/h5-8H,4H2,1-3H3,(H2,14,15)
InChIKeyVEHDNTZHJNLCKD-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.38
Rot. Bonds4

About ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate

ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate (PubChem CID 12837956) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
PubChem CID12837956
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(N)n2S(=O)(=O)C(C)C
InChIInChI=1S/C13H17N3O4S/c1-4-20-12(17)9-5-6-11-10(7-9)15-13(14)16(11)21(18,19)8(2)3/h5-8H,4H2,1-3H3,(H2,14,15)
InChIKeyVEHDNTZHJNLCKD-UHFFFAOYSA-N
XLogP1.38
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 54413341
N-(2-amino-1-propan-2-ylsulfonylbenzimidazol-5-yl)-2-methoxybenzamide
CID 141108120
ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
CID 152584994
2-methylpropyl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
CID 12837964
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564056
(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
CID 70272387
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(3-fluorophenyl)but-3-en-2-one
CID 54099417
propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
CID 12837966
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
CID 5274471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate (CID 12837956) is ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(N)n2S(=O)(=O)C(C)C.
What is the InChIKey of ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate?
The InChIKey is VEHDNTZHJNLCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-4-20-12(17)9-5-6-11-10(7-9)15-13(14)16(11)21(18,19)8(2)3/h5-8H,4H2,1-3H3,(H2,14,15).
What are the key properties of ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate?
ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate is sourced from PubChem (CID 12837956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).