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

C23H19ClN4O6S — CID 5221543

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O6S/c1-13(21(29)25-16-8-4-15(24)5-9-16)34-22(30)14-2-6-17(7-3-14)28-35(32,33)18-10-11-19-20(12-18)27-23(31)26-19/h2-13,28H,1H3,(H,25,29)(H2,26,27,31)
InChIKeyBVVIMVGBGFOJQB-UHFFFAOYSA-N
MW514.95 g/mol
LogP3.49
Rot. Bonds7

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

[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (PubChem CID 5221543) has the molecular formula C23H19ClN4O6S and a molecular weight of 514.95 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
PubChem CID5221543
Molecular FormulaC23H19ClN4O6S
Molecular Weight514.95 g/mol
Exact Mass514.07
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O6S/c1-13(21(29)25-16-8-4-15(24)5-9-16)34-22(30)14-2-6-17(7-3-14)28-35(32,33)18-10-11-19-20(12-18)27-23(31)26-19/h2-13,28H,1H3,(H,25,29)(H2,26,27,31)
InChIKeyBVVIMVGBGFOJQB-UHFFFAOYSA-N
XLogP3.49
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (CID 5221543) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
The InChIKey is BVVIMVGBGFOJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O6S/c1-13(21(29)25-16-8-4-15(24)5-9-16)34-22(30)14-2-6-17(7-3-14)28-35(32,33)18-10-11-19-20(12-18)27-23(31)26-19/h2-13,28H,1H3,(H,25,29)(H2,26,27,31).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate has a molecular weight of 514.95 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 5221543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).