methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate

C13H15ClN2O4S — CID 103989148

IUPACmethyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-3-16(7-6-13(17)20-2)21(18,19)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZMDPLBBFVAYGPH-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.79
Rot. Bonds6

About methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate

methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate (PubChem CID 103989148) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
PubChem CID103989148
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Namemethyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-3-16(7-6-13(17)20-2)21(18,19)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZMDPLBBFVAYGPH-UHFFFAOYSA-N
XLogP1.79
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-[(4-cyanophenyl)sulfonyl-ethylamino]-2-methylpropanoate
CID 94821935
2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 103989068
3-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120084781
3-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 120397916
Tert-butyl 3-(2-chloro-4-cyanophenylsulfonamido)propanoate
CID 58559089
2-chloro-4-cyano-N,N-dimethylbenzenesulfonamide
CID 112694406
Methyl 3-[3-cyanopropyl-(4-methylphenyl)sulfonylamino]propanoate
CID 11381746
Methyl 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetate
CID 43410355
Methyl 2-[(3-chloro-4-cyanophenyl)sulfonyl-propylamino]acetate
CID 47064838
Methyl 1-(2-chloro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305549
Methyl 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 51075612
Methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 51088154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate (CID 103989148) is methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate?
The InChIKey is ZMDPLBBFVAYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-3-16(7-6-13(17)20-2)21(18,19)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate?
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate has a molecular weight of 330.79 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate is sourced from PubChem (CID 103989148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).