[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate

C25H24ClN3O7S2 — CID 137447547

About [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate

[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate (PubChem CID 137447547) has the molecular formula C25H24ClN3O7S2 and a molecular weight of 578.07 g/mol. Its IUPAC name is [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate.

Molecular Properties

• Compound Name: [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
• PubChem CID: 137447547
• Molecular Formula: C25H24ClN3O7S2
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.07
• IUPAC Name: [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
• SMILES: Cc1c(OS(C)(=O)=O)cncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
• InChI: InChI=1S/C25H24ClN3O7S2/c1-14-19(12-27-13-20(14)36-37(5,32)33)29-23(30)21-17(26)10-11-18(22(21)24(29)31)28-38(34,35)16-8-6-15(7-9-16)25(2,3)4/h6-13,28H,1-5H3
• InChIKey: JCDGYGYQSZFCJZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 139.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate?

The IUPAC name of [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate (CID 137447547) is [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate.

What is the SMILES notation for [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate?

The canonical SMILES for [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate is Cc1c(OS(C)(=O)=O)cncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O.

What is the InChIKey of [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate?

The InChIKey is JCDGYGYQSZFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S2/c1-14-19(12-27-13-20(14)36-37(5,32)33)29-23(30)21-17(26)10-11-18(22(21)24(29)31)28-38(34,35)16-8-6-15(7-9-16)25(2,3)4/h6-13,28H,1-5H3.

What are the key properties of [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate?

[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate has a molecular weight of 578.07 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate is sourced from PubChem (CID 137447547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).