methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate

C12H13ClN2O4S — CID 115588841

IUPACmethyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-15(6-5-12(16)19-2)20(17,18)10-4-3-9(8-14)11(13)7-10/h3-4,7H,5-6H2,1-2H3
InChIKeyPVEDVOUSTRLKGB-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.40
Rot. Bonds5

About methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate

methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate (PubChem CID 115588841) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
PubChem CID115588841
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Namemethyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-15(6-5-12(16)19-2)20(17,18)10-4-3-9(8-14)11(13)7-10/h3-4,7H,5-6H2,1-2H3
InChIKeyPVEDVOUSTRLKGB-UHFFFAOYSA-N
XLogP1.40
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
CID 59847681
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
CID 55002182

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate (CID 115588841) is methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate?
The InChIKey is PVEDVOUSTRLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-15(6-5-12(16)19-2)20(17,18)10-4-3-9(8-14)11(13)7-10/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate has a molecular weight of 316.77 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 115588841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).