2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid

C11H12N2O4S — CID 81318117

IUPAC2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid
SMILESN#CCS(=O)(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C11H12N2O4S/c12-5-6-18(16,17)13-8-10-4-2-1-3-9(10)7-11(14)15/h1-4,13H,6-8H2,(H,14,15)
InChIKeyBGKCZMUJQHSGBP-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.26
Rot. Bonds6

About 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid

2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid (PubChem CID 81318117) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid
PubChem CID81318117
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid
SMILESN#CCS(=O)(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C11H12N2O4S/c12-5-6-18(16,17)13-8-10-4-2-1-3-9(10)7-11(14)15/h1-4,13H,6-8H2,(H,14,15)
InChIKeyBGKCZMUJQHSGBP-UHFFFAOYSA-N
XLogP0.26
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid (CID 81318117) is 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid is N#CCS(=O)(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid?
The InChIKey is BGKCZMUJQHSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c12-5-6-18(16,17)13-8-10-4-2-1-3-9(10)7-11(14)15/h1-4,13H,6-8H2,(H,14,15).
What are the key properties of 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid?
2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyanomethylsulfonylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81318117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).