2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

C19H18N2O6S — CID 3496324

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H18N2O6S/c1-13-6-8-14(9-7-13)28(25,26)20-12-17(22)27-11-10-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-9,20H,10-12H2,1H3
InChIKeyZLPWCSDBXBUXDU-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.11
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3496324) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID3496324
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H18N2O6S/c1-13-6-8-14(9-7-13)28(25,26)20-12-17(22)27-11-10-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-9,20H,10-12H2,1H3
InChIKeyZLPWCSDBXBUXDU-UHFFFAOYSA-N
XLogP1.11
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.11
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-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 3496324) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is ZLPWCSDBXBUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-13-6-8-14(9-7-13)28(25,26)20-12-17(22)27-11-10-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-9,20H,10-12H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 402.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3496324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).