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

C26H28N4O7S — CID 90217110

IUPACpropan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCOc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O7S/c1-15(2)37-25(31)16-6-8-17(9-7-16)30-38(32,33)19-10-11-20-21(14-19)29-26(28-20)27-18-12-22(34-3)24(36-5)23(13-18)35-4/h6-15,30H,1-5H3,(H2,27,28,29)
InChIKeyULNQSDGIOHSSFS-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.70
Rot. Bonds10

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

propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (PubChem CID 90217110) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
PubChem CID90217110
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Namepropan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCOc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O7S/c1-15(2)37-25(31)16-6-8-17(9-7-16)30-38(32,33)19-10-11-20-21(14-19)29-26(28-20)27-18-12-22(34-3)24(36-5)23(13-18)35-4/h6-15,30H,1-5H3,(H2,27,28,29)
InChIKeyULNQSDGIOHSSFS-UHFFFAOYSA-N
XLogP4.70
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (CID 90217110) is propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is COc1cc(Nc2nc3ccc(S(=O)(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The InChIKey is ULNQSDGIOHSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-15(2)37-25(31)16-6-8-17(9-7-16)30-38(32,33)19-10-11-20-21(14-19)29-26(28-20)27-18-12-22(34-3)24(36-5)23(13-18)35-4/h6-15,30H,1-5H3,(H2,27,28,29).
What are the key properties of propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate has a molecular weight of 540.60 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 90217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).