2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid

C12H14N2O4S — CID 18972356

IUPAC2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(S(=O)(=O)CCC#N)cc1
InChIInChI=1S/C12H14N2O4S/c1-14(9-12(15)16)10-3-5-11(6-4-10)19(17,18)8-2-7-13/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyBXHQHWRLNJMFOP-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.89
Rot. Bonds6

About 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid

2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid (PubChem CID 18972356) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid
PubChem CID18972356
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(S(=O)(=O)CCC#N)cc1
InChIInChI=1S/C12H14N2O4S/c1-14(9-12(15)16)10-3-5-11(6-4-10)19(17,18)8-2-7-13/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyBXHQHWRLNJMFOP-UHFFFAOYSA-N
XLogP0.89
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyanomethylsulfonyl)-N-ethylanilino]acetic acid
CID 18972347
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
CID 164579893
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
CID 115172048
4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
CID 115235556

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid?
The IUPAC name of 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid (CID 18972356) is 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid?
The canonical SMILES for 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid is CN(CC(=O)O)c1ccc(S(=O)(=O)CCC#N)cc1.
What is the InChIKey of 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid?
The InChIKey is BXHQHWRLNJMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-14(9-12(15)16)10-3-5-11(6-4-10)19(17,18)8-2-7-13/h3-6H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid?
2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid is sourced from PubChem (CID 18972356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).