[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

C17H16N4O6S — CID 41117958

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(N)=O
InChIInChI=1S/C17H16N4O6S/c1-9(15(18)22)27-16(23)10-2-4-11(5-3-10)21-28(25,26)12-6-7-13-14(8-12)20-17(24)19-13/h2-9,21H,1H3,(H2,18,22)(H2,19,20,24)/t9-/m0/s1
InChIKeyAAPUVQIGYYTSDL-VIFPVBQESA-N
MW404.40 g/mol
LogP0.69
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (PubChem CID 41117958) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
PubChem CID41117958
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(N)=O
InChIInChI=1S/C17H16N4O6S/c1-9(15(18)22)27-16(23)10-2-4-11(5-3-10)21-28(25,26)12-6-7-13-14(8-12)20-17(24)19-13/h2-9,21H,1H3,(H2,18,22)(H2,19,20,24)/t9-/m0/s1
InChIKeyAAPUVQIGYYTSDL-VIFPVBQESA-N
XLogP0.69
TPSA164.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
CID 2495808
[(2S)-1-amino-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7985225
methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
CID 15999609
N-(4-bromophenyl)-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 37165193
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 24818331
N-(3-methylphenyl)-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 25374262
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 24983098
4-[(4-methylphenyl)sulfamoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 26664033
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 24982654
N-ethyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-phenylbenzamide
CID 46545903
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (CID 41117958) is [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The InChIKey is AAPUVQIGYYTSDL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-9(15(18)22)27-16(23)10-2-4-11(5-3-10)21-28(25,26)12-6-7-13-14(8-12)20-17(24)19-13/h2-9,21H,1H3,(H2,18,22)(H2,19,20,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate has a molecular weight of 404.40 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 41117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).