propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate

C25H24N4O5S — CID 90217175

IUPACpropan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(=O)c1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc1
InChIInChI=1S/C25H24N4O5S/c1-15(2)34-24(31)18-6-10-20(11-7-18)29-35(32,33)21-12-13-22-23(14-21)28-25(27-22)26-19-8-4-17(5-9-19)16(3)30/h4-15,29H,1-3H3,(H2,26,27,28)
InChIKeyAOMSLMBCHHSBFG-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.88
Rot. Bonds8

About propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate

propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (PubChem CID 90217175) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
PubChem CID90217175
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Namepropan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(=O)c1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc1
InChIInChI=1S/C25H24N4O5S/c1-15(2)34-24(31)18-6-10-20(11-7-18)29-35(32,33)21-12-13-22-23(14-21)28-25(27-22)26-19-8-4-17(5-9-19)16(3)30/h4-15,29H,1-3H3,(H2,26,27,28)
InChIKeyAOMSLMBCHHSBFG-UHFFFAOYSA-N
XLogP4.88
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
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propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
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propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
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propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate
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N-[6-(2-methylpropylsulfamoyl)-1H-benzimidazol-2-yl]acetamide
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propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
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propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
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[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
CID 41117958
propan-2-yl 4-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoate
CID 22774775
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (CID 90217175) is propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is CC(=O)c1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The InChIKey is AOMSLMBCHHSBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15(2)34-24(31)18-6-10-20(11-7-18)29-35(32,33)21-12-13-22-23(14-21)28-25(27-22)26-19-8-4-17(5-9-19)16(3)30/h4-15,29H,1-3H3,(H2,26,27,28).
What are the key properties of propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 90217175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).