ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate

C28H26N6O5S — CID 23296501

IUPACethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C28H26N6O5S/c1-2-38-26(35)16-34-23-13-10-20(33-40(36,37)24-7-3-5-18-6-4-14-31-27(18)24)15-22(23)32-25(34)17-39-21-11-8-19(9-12-21)28(29)30/h3-15,33H,2,16-17H2,1H3,(H3,29,30)
InChIKeyGQSHMSFUCQSTTO-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.81
Rot. Bonds10

About ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate

ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate (PubChem CID 23296501) has the molecular formula C28H26N6O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
PubChem CID23296501
Molecular FormulaC28H26N6O5S
Molecular Weight558.62 g/mol
Exact Mass558.17
IUPAC Nameethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C28H26N6O5S/c1-2-38-26(35)16-34-23-13-10-20(33-40(36,37)24-7-3-5-18-6-4-14-31-27(18)24)15-22(23)32-25(34)17-39-21-11-8-19(9-12-21)28(29)30/h3-15,33H,2,16-17H2,1H3,(H3,29,30)
InChIKeyGQSHMSFUCQSTTO-UHFFFAOYSA-N
XLogP3.81
TPSA162.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate (CID 23296501) is ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate is [H]/N=C(\N)c1ccc(OCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate?
The InChIKey is GQSHMSFUCQSTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S/c1-2-38-26(35)16-34-23-13-10-20(33-40(36,37)24-7-3-5-18-6-4-14-31-27(18)24)15-22(23)32-25(34)17-39-21-11-8-19(9-12-21)28(29)30/h3-15,33H,2,16-17H2,1H3,(H3,29,30).
What are the key properties of ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate?
ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate has a molecular weight of 558.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate is sourced from PubChem (CID 23296501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).