2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid

C12H14N2O4S — CID 81318553

IUPAC2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid
SMILESCC(C#N)S(=O)(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(7-13)19(17,18)14-8-11-5-3-2-4-10(11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyWAZCEHOAYXJQAE-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.65
Rot. Bonds6

About 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid

2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid (PubChem CID 81318553) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid
PubChem CID81318553
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid
SMILESCC(C#N)S(=O)(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(7-13)19(17,18)14-8-11-5-3-2-4-10(11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyWAZCEHOAYXJQAE-UHFFFAOYSA-N
XLogP0.65
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid
CID 81318117
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
CID 113338253
2-[(2-hydroxyphenyl)methylsulfamoyl]propanoic acid
CID 114331355
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81311145
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
CID 104501871
2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881645
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid (CID 81318553) is 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid is CC(C#N)S(=O)(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid?
The InChIKey is WAZCEHOAYXJQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(7-13)19(17,18)14-8-11-5-3-2-4-10(11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid?
2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81318553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).