2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

C12H14N2O4S — CID 55123589

IUPAC2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O4S/c1-12(2,11(15)16)14(3)19(17,18)10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,15,16)
InChIKeyAUAAECZCQQPVEC-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.04
Rot. Bonds4

About 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 55123589) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID55123589
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O4S/c1-12(2,11(15)16)14(3)19(17,18)10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,15,16)
InChIKeyAUAAECZCQQPVEC-UHFFFAOYSA-N
XLogP1.04
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid
CID 62818706
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
CID 79652328
3-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43429214
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
CID 95155706
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 55123589) is 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is AUAAECZCQQPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-12(2,11(15)16)14(3)19(17,18)10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).