methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate

C17H19NO4S2 — CID 3679406

IUPACmethyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)16(13-23-12-14-8-4-2-5-9-14)18-24(20,21)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3
InChIKeyUMHZBSOVGGCAGH-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.44
Rot. Bonds8

About methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate

methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate (PubChem CID 3679406) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
PubChem CID3679406
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)16(13-23-12-14-8-4-2-5-9-14)18-24(20,21)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3
InChIKeyUMHZBSOVGGCAGH-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
CID 3678182
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate (CID 3679406) is methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate is COC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate?
The InChIKey is UMHZBSOVGGCAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-22-17(19)16(13-23-12-14-8-4-2-5-9-14)18-24(20,21)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3.
What are the key properties of methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate?
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate has a molecular weight of 365.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate is sourced from PubChem (CID 3679406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).