2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid

C12H9N3O6S — CID 70804963

IUPAC2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1cccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)c1C#N
InChIInChI=1S/C12H9N3O6S/c13-4-8-2-1-3-10(9(8)5-14)22(20,21)15(6-11(16)17)7-12(18)19/h1-3H,6-7H2,(H,16,17)(H,18,19)
InChIKeyQABROGPFUDEWMH-UHFFFAOYSA-N
MW323.29 g/mol
LogP-0.41
Rot. Bonds6

About 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid

2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid (PubChem CID 70804963) has the molecular formula C12H9N3O6S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid
PubChem CID70804963
Molecular FormulaC12H9N3O6S
Molecular Weight323.29 g/mol
Exact Mass323.02
IUPAC Name2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1cccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)c1C#N
InChIInChI=1S/C12H9N3O6S/c13-4-8-2-1-3-10(9(8)5-14)22(20,21)15(6-11(16)17)7-12(18)19/h1-3H,6-7H2,(H,16,17)(H,18,19)
InChIKeyQABROGPFUDEWMH-UHFFFAOYSA-N
XLogP-0.41
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid (CID 70804963) is 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid is N#Cc1cccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)c1C#N.
What is the InChIKey of 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid?
The InChIKey is QABROGPFUDEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6S/c13-4-8-2-1-3-10(9(8)5-14)22(20,21)15(6-11(16)17)7-12(18)19/h1-3H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid?
2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid has a molecular weight of 323.29 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 70804963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).