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

C20H25N3O6S — CID 135610111

IUPAC2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OCC(=O)O)c1
InChIInChI=1S/C20H25N3O6S/c1-12(2)14-4-3-13(17(9-14)29-11-19(25)26)7-8-23-30(27,28)18-10-15(20(21)22)5-6-16(18)24/h3-6,9-10,12,23-24H,7-8,11H2,1-2H3,(H3,21,22)(H,25,26)
InChIKeyGXSSTHWNSPWUIX-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.78
Rot. Bonds10

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

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid (PubChem CID 135610111) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid
PubChem CID135610111
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OCC(=O)O)c1
InChIInChI=1S/C20H25N3O6S/c1-12(2)14-4-3-13(17(9-14)29-11-19(25)26)7-8-23-30(27,28)18-10-15(20(21)22)5-6-16(18)24/h3-6,9-10,12,23-24H,7-8,11H2,1-2H3,(H3,21,22)(H,25,26)
InChIKeyGXSSTHWNSPWUIX-UHFFFAOYSA-N
XLogP1.78
TPSA162.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.78
H-Bond Donors ≤ 55
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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Related Compounds

[4-[2-(5-Carbamimidoyl-2-hydroxybenzenesulfonylamino)-ethyl]-2'-methanesulfonoylbiphenyl-3-yloxy]acetic acid hydrochloride
CID 135456120
2-[2-[2-[(5-Carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid
CID 135456121
4-Hydroxy-3-[2-(4-isopropoxy-phenyl)-ethylsulfamoyl]-benzamidine
CID 136045813
2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 10430540
ethyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetate
CID 136045821
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
2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid
CID 136045820
butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
CID 135443381
butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
CID 135443382
Ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetate
CID 17856239

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid (CID 135610111) is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid?
The InChIKey is GXSSTHWNSPWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-12(2)14-4-3-13(17(9-14)29-11-19(25)26)7-8-23-30(27,28)18-10-15(20(21)22)5-6-16(18)24/h3-6,9-10,12,23-24H,7-8,11H2,1-2H3,(H3,21,22)(H,25,26).
What are the key properties of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid?
2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 1.78, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 135610111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).