ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate

C23H31N3O6S — CID 135610119

IUPACethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate
SMILES[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OC(C)C(=O)OCC)c1
InChIInChI=1S/C23H31N3O6S/c1-5-31-23(28)15(4)32-20-12-17(14(2)3)7-6-16(20)10-11-26-33(29,30)21-13-18(22(24)25)8-9-19(21)27/h6-9,12-15,26-27H,5,10-11H2,1-4H3,(H3,24,25)
InChIKeyPLMIGILLTLYLRZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.65
Rot. Bonds11

About ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate

ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate (PubChem CID 135610119) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate
PubChem CID135610119
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate
SMILES[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OC(C)C(=O)OCC)c1
InChIInChI=1S/C23H31N3O6S/c1-5-31-23(28)15(4)32-20-12-17(14(2)3)7-6-16(20)10-11-26-33(29,30)21-13-18(22(24)25)8-9-19(21)27/h6-9,12-15,26-27H,5,10-11H2,1-4H3,(H3,24,25)
InChIKeyPLMIGILLTLYLRZ-UHFFFAOYSA-N
XLogP2.65
TPSA151.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate (CID 135610119) is ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OC(C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate?
The InChIKey is PLMIGILLTLYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-5-31-23(28)15(4)32-20-12-17(14(2)3)7-6-16(20)10-11-26-33(29,30)21-13-18(22(24)25)8-9-19(21)27/h6-9,12-15,26-27H,5,10-11H2,1-4H3,(H3,24,25).
What are the key properties of ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate?
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate has a molecular weight of 477.58 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate is sourced from PubChem (CID 135610119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).