ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate

C20H25NO6S2 — CID 5010520

IUPACethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25NO6S2/c1-4-27-20(22)17(14-28-13-15-8-6-5-7-9-15)21-29(23,24)19-12-16(25-2)10-11-18(19)26-3/h5-12,17,21H,4,13-14H2,1-3H3
InChIKeyWPTJUOKFJSGLNS-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.85
Rot. Bonds11

About ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate

ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate (PubChem CID 5010520) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
PubChem CID5010520
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25NO6S2/c1-4-27-20(22)17(14-28-13-15-8-6-5-7-9-15)21-29(23,24)19-12-16(25-2)10-11-18(19)26-3/h5-12,17,21H,4,13-14H2,1-3H3
InChIKeyWPTJUOKFJSGLNS-UHFFFAOYSA-N
XLogP2.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 5018434
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
CID 108781283
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate (CID 5010520) is ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate is CCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is WPTJUOKFJSGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-4-27-20(22)17(14-28-13-15-8-6-5-7-9-15)21-29(23,24)19-12-16(25-2)10-11-18(19)26-3/h5-12,17,21H,4,13-14H2,1-3H3.
What are the key properties of ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 439.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 5010520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).