methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate

C18H21N3O5S — CID 10430539

IUPACmethyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-25-17(22)12-26-15-6-2-13(3-7-15)10-11-21-27(23,24)16-8-4-14(5-9-16)18(19)20/h2-9,21H,10-12H2,1H3,(H3,19,20)
InChIKeyDFKMRXGCUYSQEO-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.04
Rot. Bonds9

About methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate

methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate (PubChem CID 10430539) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate
PubChem CID10430539
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-25-17(22)12-26-15-6-2-13(3-7-15)10-11-21-27(23,24)16-8-4-14(5-9-16)18(19)20/h2-9,21H,10-12H2,1H3,(H3,19,20)
InChIKeyDFKMRXGCUYSQEO-UHFFFAOYSA-N
XLogP1.04
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate (CID 10430539) is methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate is [H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate?
The InChIKey is DFKMRXGCUYSQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-25-17(22)12-26-15-6-2-13(3-7-15)10-11-21-27(23,24)16-8-4-14(5-9-16)18(19)20/h2-9,21H,10-12H2,1H3,(H3,19,20).
What are the key properties of methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate has a molecular weight of 391.45 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate is sourced from PubChem (CID 10430539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).