ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate

C29H34N6O5S — CID 23296586

IUPACethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2nc3ccc(N(CCN(C)C)S(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H34N6O5S/c1-4-39-28(36)19-34-26-18-22(35(17-16-33(2)3)41(37,38)24-8-6-5-7-9-24)12-15-25(26)32-27(34)20-40-23-13-10-21(11-14-23)29(30)31/h5-15,18H,4,16-17,19-20H2,1-3H3,(H3,30,31)
InChIKeyRXXQBXFEYLLYQZ-UHFFFAOYSA-N
MW578.70 g/mol
LogP3.22
Rot. Bonds13

About ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate

ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate (PubChem CID 23296586) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
PubChem CID23296586
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Nameethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2nc3ccc(N(CCN(C)C)S(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H34N6O5S/c1-4-39-28(36)19-34-26-18-22(35(17-16-33(2)3)41(37,38)24-8-6-5-7-9-24)12-15-25(26)32-27(34)20-40-23-13-10-21(11-14-23)29(30)31/h5-15,18H,4,16-17,19-20H2,1-3H3,(H3,30,31)
InChIKeyRXXQBXFEYLLYQZ-UHFFFAOYSA-N
XLogP3.22
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate (CID 23296586) is ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate is [H]/N=C(\N)c1ccc(OCc2nc3ccc(N(CCN(C)C)S(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate?
The InChIKey is RXXQBXFEYLLYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-4-39-28(36)19-34-26-18-22(35(17-16-33(2)3)41(37,38)24-8-6-5-7-9-24)12-15-25(26)32-27(34)20-40-23-13-10-21(11-14-23)29(30)31/h5-15,18H,4,16-17,19-20H2,1-3H3,(H3,30,31).
What are the key properties of ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate?
ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate has a molecular weight of 578.70 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 23296586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).