2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid

C17H19N3O5S — CID 10090995

IUPAC2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C17H19N3O5S/c18-17(19)13-2-1-3-15(10-13)26(23,24)20-9-8-12-4-6-14(7-5-12)25-11-16(21)22/h1-7,10,20H,8-9,11H2,(H3,18,19)(H,21,22)
InChIKeyYFXIKBAGCWBCKG-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.96
Rot. Bonds9

About 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10090995) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10090995
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C17H19N3O5S/c18-17(19)13-2-1-3-15(10-13)26(23,24)20-9-8-12-4-6-14(7-5-12)25-11-16(21)22/h1-7,10,20H,8-9,11H2,(H3,18,19)(H,21,22)
InChIKeyYFXIKBAGCWBCKG-UHFFFAOYSA-N
XLogP0.96
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10090995) is 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid is [H]/N=C(\N)c1cccc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is YFXIKBAGCWBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-17(19)13-2-1-3-15(10-13)26(23,24)20-9-8-12-4-6-14(7-5-12)25-11-16(21)22/h1-7,10,20H,8-9,11H2,(H3,18,19)(H,21,22).
What are the key properties of 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 377.42 g/mol, XLogP of 0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10090995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).