ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate

C12H14N2O4S — CID 54943099

IUPACethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C12H14N2O4S/c1-3-18-12(15)9-14(2)19(16,17)11-7-5-4-6-10(11)8-13/h4-7H,3,9H2,1-2H3
InChIKeyNDRYUHIDSUBRLZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.74
Rot. Bonds5

About ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate

ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate (PubChem CID 54943099) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
PubChem CID54943099
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C12H14N2O4S/c1-3-18-12(15)9-14(2)19(16,17)11-7-5-4-6-10(11)8-13/h4-7H,3,9H2,1-2H3
InChIKeyNDRYUHIDSUBRLZ-UHFFFAOYSA-N
XLogP0.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyanophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 9356240
(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
CID 36704414
2-[(2-cyanophenyl)sulfonyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 26943718
2-cyano-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60961531
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415
2-[carboxymethyl-(2-cyanophenyl)sulfonylamino]acetic acid
CID 63646594
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3431628
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate (CID 54943099) is ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NDRYUHIDSUBRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-18-12(15)9-14(2)19(16,17)11-7-5-4-6-10(11)8-13/h4-7H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate has a molecular weight of 282.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 54943099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).