methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate

C15H20N2O4S — CID 11381746

IUPACmethyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(CCCC#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O4S/c1-13-5-7-14(8-6-13)22(19,20)17(11-4-3-10-16)12-9-15(18)21-2/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyYDYSZWFXAGZVBK-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.85
Rot. Bonds8

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

methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 11381746) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate
PubChem CID11381746
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(CCCC#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O4S/c1-13-5-7-14(8-6-13)22(19,20)17(11-4-3-10-16)12-9-15(18)21-2/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyYDYSZWFXAGZVBK-UHFFFAOYSA-N
XLogP1.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate (CID 11381746) is methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate is COC(=O)CCN(CCCC#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is YDYSZWFXAGZVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-13-5-7-14(8-6-13)22(19,20)17(11-4-3-10-16)12-9-15(18)21-2/h5-8H,3-4,9,11-12H2,1-2H3.
What are the key properties of methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 324.40 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).