sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate

C18H20NNaO5S2 — CID 23671206

IUPACsodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate
SMILESCC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H21NO5S2.Na/c1-14(19-26(22,23)17-5-3-2-4-6-17)25-12-11-15-7-9-16(10-8-15)24-13-18(20)21;/h2-10,14,19H,11-13H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyRUKZPWREUBPGSZ-UHFFFAOYSA-M
MW417.48 g/mol
LogP-1.58
Rot. Bonds10

About sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate

sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate (PubChem CID 23671206) has the molecular formula C18H20NNaO5S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate
PubChem CID23671206
Molecular FormulaC18H20NNaO5S2
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC Namesodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate
SMILESCC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H21NO5S2.Na/c1-14(19-26(22,23)17-5-3-2-4-6-17)25-12-11-15-7-9-16(10-8-15)24-13-18(20)21;/h2-10,14,19H,11-13H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyRUKZPWREUBPGSZ-UHFFFAOYSA-M
XLogP-1.58
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate
CID 23671207
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
sodium 2-[4-[2-(benzenesulfonamido)ethylsulfanylmethyl]phenoxy]acetate
CID 23671202
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 7320182
N-benzyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1317169
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 4197939
ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
N-(2-methylpropyl)-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 126119881
N-[(4-methoxyphenyl)methyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1304675
N-[(4-methylphenyl)methyl]-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 4270828
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312
N-[(1S)-1-phenylethyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 1314125

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate?
The IUPAC name of sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate (CID 23671206) is sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate is CC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate?
The InChIKey is RUKZPWREUBPGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S2.Na/c1-14(19-26(22,23)17-5-3-2-4-6-17)25-12-11-15-7-9-16(10-8-15)24-13-18(20)21;/h2-10,14,19H,11-13H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate?
sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate has a molecular weight of 417.48 g/mol, XLogP of -1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-[1-(benzenesulfonamido)ethylsulfanyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 23671206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).