sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate

C23H23ClN3NaO5S — CID 139608897

IUPACsodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1CN(CCNS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1.[Na+]
InChIInChI=1S/C23H24ClN3O5S.Na/c24-20-7-9-21(10-8-20)33(30,31)26-12-13-27(15-18-4-3-11-25-14-18)16-19-5-1-2-6-22(19)32-17-23(28)29;/h1-11,14,26H,12-13,15-17H2,(H,28,29);/q;+1/p-1
InChIKeyOHLHBVGWLOITGR-UHFFFAOYSA-M
MW511.96 g/mol
LogP-1.15
Rot. Bonds12

About sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate

sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate (PubChem CID 139608897) has the molecular formula C23H23ClN3NaO5S and a molecular weight of 511.96 g/mol. Its IUPAC name is sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate
PubChem CID139608897
Molecular FormulaC23H23ClN3NaO5S
Molecular Weight511.96 g/mol
Exact Mass511.09
IUPAC Namesodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1CN(CCNS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1.[Na+]
InChIInChI=1S/C23H24ClN3O5S.Na/c24-20-7-9-21(10-8-20)33(30,31)26-12-13-27(15-18-4-3-11-25-14-18)16-19-5-1-2-6-22(19)32-17-23(28)29;/h1-11,14,26H,12-13,15-17H2,(H,28,29);/q;+1/p-1
InChIKeyOHLHBVGWLOITGR-UHFFFAOYSA-M
XLogP-1.15
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608942
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055400
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
N-[2-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055375
N,N-dimethyl-N'-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43818008
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
N-[(2-methoxyphenyl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 46993097
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]ethyl]benzenesulfonamide
CID 139709183

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate?
The IUPAC name of sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate (CID 139608897) is sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate is O=C([O-])COc1ccccc1CN(CCNS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1.[Na+].
What is the InChIKey of sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate?
The InChIKey is OHLHBVGWLOITGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24ClN3O5S.Na/c24-20-7-9-21(10-8-20)33(30,31)26-12-13-27(15-18-4-3-11-25-14-18)16-19-5-1-2-6-22(19)32-17-23(28)29;/h1-11,14,26H,12-13,15-17H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate?
sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate has a molecular weight of 511.96 g/mol, XLogP of -1.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 139608897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).