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

C19H22NNaO5S2 — CID 23671207

IUPACsodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate
SMILESCCC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H23NO5S2.Na/c1-2-18(20-27(23,24)17-6-4-3-5-7-17)26-13-12-15-8-10-16(11-9-15)25-14-19(21)22;/h3-11,18,20H,2,12-14H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUKFVCJUTPIKCRP-UHFFFAOYSA-M
MW431.51 g/mol
LogP-1.19
Rot. Bonds11

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

sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate (PubChem CID 23671207) has the molecular formula C19H22NNaO5S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate
PubChem CID23671207
Molecular FormulaC19H22NNaO5S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Namesodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate
SMILESCCC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H23NO5S2.Na/c1-2-18(20-27(23,24)17-6-4-3-5-7-17)26-13-12-15-8-10-16(11-9-15)25-14-19(21)22;/h3-11,18,20H,2,12-14H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUKFVCJUTPIKCRP-UHFFFAOYSA-M
XLogP-1.19
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 5-1.19
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)ethylsulfanyl]ethyl]phenoxy]acetate
CID 23671206
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
ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
N-benzyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1317169
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 4197939
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
2-[4-[2-(benzenesulfonamido)ethyl]phenoxy]acetamide
CID 19388075
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
N-(2-methylpropyl)-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 126119881

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate?
The IUPAC name of sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate (CID 23671207) is sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate is CCC(NS(=O)(=O)c1ccccc1)SCCc1ccc(OCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate?
The InChIKey is UKFVCJUTPIKCRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23NO5S2.Na/c1-2-18(20-27(23,24)17-6-4-3-5-7-17)26-13-12-15-8-10-16(11-9-15)25-14-19(21)22;/h3-11,18,20H,2,12-14H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate?
sodium 2-[4-[2-[1-(benzenesulfonamido)propylsulfanyl]ethyl]phenoxy]acetate has a molecular weight of 431.51 g/mol, XLogP of -1.19, 11 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)propylsulfanyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 23671207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).