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

C19H23N3O5S — CID 10319095

IUPAC2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-19(2,18(23)24)27-15-7-3-13(4-8-15)11-12-22-28(25,26)16-9-5-14(6-10-16)17(20)21/h3-10,22H,11-12H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyAIOXGNKVYVLLAS-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.73
Rot. Bonds9

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

2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10319095) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10319095
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-19(2,18(23)24)27-15-7-3-13(4-8-15)11-12-22-28(25,26)16-9-5-14(6-10-16)17(20)21/h3-10,22H,11-12H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyAIOXGNKVYVLLAS-UHFFFAOYSA-N
XLogP1.73
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.73
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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Related Compounds

Sulotroban
CID 51550
methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 10453943
2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 10430540
p-[2-(p-Amidinobenzenesulphonamido)ethyl]phenoxyacetic acid
CID 9976875
2-[4-[2-[(3-Carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10090995
2-[4-[(2R)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 11741181
Methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 19787378
[4-[2-(Phenylsulfonyl)amino]ethyl]phenoxy acetic acid
CID 19018998
{4-[(1-Phenylethyl)sulfamoyl]phenoxy}acetic acid
CID 4010280
2-[4-[2-[[4-(Trifluoromethyl)phenyl]sulfonylamino]ethyl]phenoxy]acetic acid
CID 53962732
2-{4-[(E)-{2-[(4-methylphenyl)sulfonyl]hydrazinylidene}methyl]phenoxy}propanoic acid
CID 5350476
Methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetate
CID 10430539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10319095) is 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid is [H]/N=C(\N)c1ccc(S(=O)(=O)NCCc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is AIOXGNKVYVLLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-19(2,18(23)24)27-15-7-3-13(4-8-15)11-12-22-28(25,26)16-9-5-14(6-10-16)17(20)21/h3-10,22H,11-12H2,1-2H3,(H3,20,21)(H,23,24).
What are the key properties of 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 405.48 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10319095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).