N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide

C28H31N3O7S2 — CID 11813935

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

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 11813935) has the molecular formula C28H31N3O7S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
• PubChem CID: 11813935
• Molecular Formula: C28H31N3O7S2
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.16
• IUPAC Name: N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCO)CCN(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H31N3O7S2/c1-21-7-11-23(12-8-21)39(35,36)29(17-18-31-27(33)25-5-3-4-6-26(25)28(31)34)15-16-30(19-20-32)40(37,38)24-13-9-22(2)10-14-24/h3-14,32H,15-20H2,1-2H3
• InChIKey: YBRSWPZLMICQKD-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 132.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (CID 11813935) is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)CCN(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?

The InChIKey is YBRSWPZLMICQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S2/c1-21-7-11-23(12-8-21)39(35,36)29(17-18-31-27(33)25-5-3-4-6-26(25)28(31)34)15-16-30(19-20-32)40(37,38)24-13-9-22(2)10-14-24/h3-14,32H,15-20H2,1-2H3.

What are the key properties of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 585.70 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11813935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).