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

C25H26N4O6S — CID 90216841

IUPACpropan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCOc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1
InChIInChI=1S/C25H26N4O6S/c1-15(2)35-24(30)16-5-7-17(8-6-16)29-36(31,32)21-9-10-22-23(14-21)28-25(27-22)26-18-11-19(33-3)13-20(12-18)34-4/h5-15,29H,1-4H3,(H2,26,27,28)
InChIKeyDEELVVURYOVGCP-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.69
Rot. Bonds9

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

propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (PubChem CID 90216841) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
PubChem CID90216841
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Namepropan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCOc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1
InChIInChI=1S/C25H26N4O6S/c1-15(2)35-24(30)16-5-7-17(8-6-16)29-36(31,32)21-9-10-22-23(14-21)28-25(27-22)26-18-11-19(33-3)13-20(12-18)34-4/h5-15,29H,1-4H3,(H2,26,27,28)
InChIKeyDEELVVURYOVGCP-UHFFFAOYSA-N
XLogP4.69
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (CID 90216841) is propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is COc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1.
What is the InChIKey of propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The InChIKey is DEELVVURYOVGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-15(2)35-24(30)16-5-7-17(8-6-16)29-36(31,32)21-9-10-22-23(14-21)28-25(27-22)26-18-11-19(33-3)13-20(12-18)34-4/h5-15,29H,1-4H3,(H2,26,27,28).
What are the key properties of propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate has a molecular weight of 510.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 90216841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).