methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate

C13H18ClNO4S — CID 19434730

IUPACmethyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate
SMILESCOC(=O)C(CNc1ccccc1)CS(=O)(=O)CCCl
InChIInChI=1S/C13H18ClNO4S/c1-19-13(16)11(10-20(17,18)8-7-14)9-15-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyRDAOXXKSDKZVMV-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.54
Rot. Bonds8

About methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate

methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate (PubChem CID 19434730) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate
PubChem CID19434730
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate
SMILESCOC(=O)C(CNc1ccccc1)CS(=O)(=O)CCCl
InChIInChI=1S/C13H18ClNO4S/c1-19-13(16)11(10-20(17,18)8-7-14)9-15-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyRDAOXXKSDKZVMV-UHFFFAOYSA-N
XLogP1.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
CID 161358778
3-anilinopropane-1,2-disulfonic acid
CID 88633278
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 71871507
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
dimethyl 2-(1-anilinopropylsulfonyl)propanedioate
CID 156704619
4-(anilinomethyl)heptan-3-one
CID 101071391
1-anilino-3-chloropropan-2-ol
CID 3640254

Frequently Asked Questions

What is the IUPAC name of methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate?
The IUPAC name of methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate (CID 19434730) is methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate?
The canonical SMILES for methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate is COC(=O)C(CNc1ccccc1)CS(=O)(=O)CCCl.
What is the InChIKey of methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate?
The InChIKey is RDAOXXKSDKZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-19-13(16)11(10-20(17,18)8-7-14)9-15-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3.
What are the key properties of methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate?
methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate has a molecular weight of 319.81 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate is sourced from PubChem (CID 19434730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).