methyl 2-[(4-methylphenyl)sulfonylamino]butanoate

C12H17NO4S — CID 18593377

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)13-18(15,16)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3
InChIKeyMZLMYEBHXZBIBS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.22
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]butanoate

methyl 2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 18593377) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID18593377
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)13-18(15,16)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3
InChIKeyMZLMYEBHXZBIBS-UHFFFAOYSA-N
XLogP1.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 18593377) is methyl 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is MZLMYEBHXZBIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)13-18(15,16)10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]butanoate?
methyl 2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 18593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).