2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid

C15H19N3O6S — CID 86681711

IUPAC2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCN(C)CCN(c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)S(C)(=O)=O
InChIInChI=1S/C15H19N3O6S/c1-16(2)6-7-18(25(3,23)24)10-4-5-11-12(8-10)15(22)17(14(11)21)9-13(19)20/h4-5,8H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyLTIZHUAFVPYSGR-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.31
Rot. Bonds7

About 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid

2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 86681711) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID86681711
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCN(C)CCN(c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)S(C)(=O)=O
InChIInChI=1S/C15H19N3O6S/c1-16(2)6-7-18(25(3,23)24)10-4-5-11-12(8-10)15(22)17(14(11)21)9-13(19)20/h4-5,8H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyLTIZHUAFVPYSGR-UHFFFAOYSA-N
XLogP-0.31
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid (CID 86681711) is 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid is CN(C)CCN(c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)S(C)(=O)=O.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is LTIZHUAFVPYSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-16(2)6-7-18(25(3,23)24)10-4-5-11-12(8-10)15(22)17(14(11)21)9-13(19)20/h4-5,8H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 369.40 g/mol, XLogP of -0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 86681711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).