ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate

C19H23ClN2O4S — CID 10669297

IUPACethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)Cl)cc(Cc2cccnc2)c1
InChIInChI=1S/C19H23ClN2O4S/c1-2-26-19(23)6-5-15-10-16(7-9-22-27(20,24)25)12-18(11-15)13-17-4-3-8-21-14-17/h3-4,8,10-12,14,22H,2,5-7,9,13H2,1H3
InChIKeyHFMYTDOKSYQQIF-UHFFFAOYSA-N
MW410.92 g/mol
LogP2.78
Rot. Bonds10

About ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate

ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate (PubChem CID 10669297) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
PubChem CID10669297
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Nameethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)Cl)cc(Cc2cccnc2)c1
InChIInChI=1S/C19H23ClN2O4S/c1-2-26-19(23)6-5-15-10-16(7-9-22-27(20,24)25)12-18(11-15)13-17-4-3-8-21-14-17/h3-4,8,10-12,14,22H,2,5-7,9,13H2,1H3
InChIKeyHFMYTDOKSYQQIF-UHFFFAOYSA-N
XLogP2.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577
ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
CID 10815266
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoate
CID 10696676
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
ethyl 3-[3-[4-(propylsulfonylamino)-1-pyridin-3-ylbutan-2-yl]phenyl]propanoate
CID 67671033
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 67668126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate (CID 10669297) is ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate is CCOC(=O)CCc1cc(CCNS(=O)(=O)Cl)cc(Cc2cccnc2)c1.
What is the InChIKey of ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The InChIKey is HFMYTDOKSYQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-2-26-19(23)6-5-15-10-16(7-9-22-27(20,24)25)12-18(11-15)13-17-4-3-8-21-14-17/h3-4,8,10-12,14,22H,2,5-7,9,13H2,1H3.
What are the key properties of ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate has a molecular weight of 410.92 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 10669297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).