methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate

C13H17N3O4S — CID 59847681

IUPACmethyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(N(C)C)c(C#N)c1
InChIInChI=1S/C13H17N3O4S/c1-15(2)12-6-5-11(7-10(12)8-14)21(18,19)16(3)9-13(17)20-4/h5-7H,9H2,1-4H3
InChIKeyJOZCKYNHTWDCOK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.42
Rot. Bonds5

About methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate

methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate (PubChem CID 59847681) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
PubChem CID59847681
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(N(C)C)c(C#N)c1
InChIInChI=1S/C13H17N3O4S/c1-15(2)12-6-5-11(7-10(12)8-14)21(18,19)16(3)9-13(17)20-4/h5-7H,9H2,1-4H3
InChIKeyJOZCKYNHTWDCOK-UHFFFAOYSA-N
XLogP0.42
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
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methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 29277374
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
CID 43507226
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
2-[(4-chloro-3-cyanophenyl)sulfonyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
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methyl 2-(2-cyano-N,5-dimethylanilino)acetate
CID 62308388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate (CID 59847681) is methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(N(C)C)c(C#N)c1.
What is the InChIKey of methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate?
The InChIKey is JOZCKYNHTWDCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-15(2)12-6-5-11(7-10(12)8-14)21(18,19)16(3)9-13(17)20-4/h5-7H,9H2,1-4H3.
What are the key properties of methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate?
methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate has a molecular weight of 311.36 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate is sourced from PubChem (CID 59847681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).