methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate

C13H19NO4S3 — CID 3105270

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate
SMILESCOC(=O)C(CSCSC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S3/c1-10-4-6-11(7-5-10)21(16,17)14-12(13(15)18-2)8-20-9-19-3/h4-7,12,14H,8-9H2,1-3H3
InChIKeyVTECDPVYMZLZFB-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.87
Rot. Bonds8

About methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate

methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate (PubChem CID 3105270) has the molecular formula C13H19NO4S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate
PubChem CID3105270
Molecular FormulaC13H19NO4S3
Molecular Weight349.50 g/mol
Exact Mass349.05
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate
SMILESCOC(=O)C(CSCSC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S3/c1-10-4-6-11(7-5-10)21(16,17)14-12(13(15)18-2)8-20-9-19-3/h4-7,12,14H,8-9H2,1-3H3
InChIKeyVTECDPVYMZLZFB-UHFFFAOYSA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate (CID 3105270) is methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate is COC(=O)C(CSCSC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate?
The InChIKey is VTECDPVYMZLZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S3/c1-10-4-6-11(7-5-10)21(16,17)14-12(13(15)18-2)8-20-9-19-3/h4-7,12,14H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate has a molecular weight of 349.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-3-(methylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 3105270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).