2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione

C30H20N2O9S2 — CID 14818167

IUPAC2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C30H20N2O9S2/c1-31-27(33)23-13-11-21(15-25(23)29(31)35)42(37,38)19-7-3-17(4-8-19)41-18-5-9-20(10-6-18)43(39,40)22-12-14-24-26(16-22)30(36)32(2)28(24)34/h3-16H,1-2H3
InChIKeyURCNHSWQHMQBDH-UHFFFAOYSA-N
MW616.63 g/mol
LogP3.60
Rot. Bonds6

About 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione

2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione (PubChem CID 14818167) has the molecular formula C30H20N2O9S2 and a molecular weight of 616.63 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione
PubChem CID14818167
Molecular FormulaC30H20N2O9S2
Molecular Weight616.63 g/mol
Exact Mass616.06
IUPAC Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C30H20N2O9S2/c1-31-27(33)23-13-11-21(15-25(23)29(31)35)42(37,38)19-7-3-17(4-8-19)41-18-5-9-20(10-6-18)43(39,40)22-12-14-24-26(16-22)30(36)32(2)28(24)34/h3-16H,1-2H3
InChIKeyURCNHSWQHMQBDH-UHFFFAOYSA-N
XLogP3.60
TPSA152.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione (CID 14818167) is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione is CN1C(=O)c2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione?
The InChIKey is URCNHSWQHMQBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O9S2/c1-31-27(33)23-13-11-21(15-25(23)29(31)35)42(37,38)19-7-3-17(4-8-19)41-18-5-9-20(10-6-18)43(39,40)22-12-14-24-26(16-22)30(36)32(2)28(24)34/h3-16H,1-2H3.
What are the key properties of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione?
2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione has a molecular weight of 616.63 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonylisoindole-1,3-dione is sourced from PubChem (CID 14818167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).