sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate

C29H25N4NaO7S — CID 177123853

About sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate

sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate (PubChem CID 177123853) has the molecular formula C29H25N4NaO7S and a molecular weight of 596.60 g/mol. Its IUPAC name is sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate
• PubChem CID: 177123853
• Molecular Formula: C29H25N4NaO7S
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.13
• IUPAC Name: sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate
• SMILES: O=C1CCC(N2C(=O)c3cccc4c(C5CCN(c6nc7ccc(CS(=O)(=O)[O-])cc7o6)CC5)ccc2c34)C(=O)N1.[Na+]
• InChI: InChI=1S/C29H26N4O7S.Na/c34-25-9-8-23(27(35)31-25)33-22-7-5-18(19-2-1-3-20(26(19)22)28(33)36)17-10-12-32(13-11-17)29-30-21-6-4-16(14-24(21)40-29)15-41(37,38)39;/h1-7,14,17,23H,8-13,15H2,(H,31,34,35)(H,37,38,39);/q;+1/p-1
• InChIKey: KNMRFIIAHXDSML-UHFFFAOYSA-M
• XLogP: 0.18
• TPSA: 152.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate?

The IUPAC name of sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate (CID 177123853) is sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate.

What is the SMILES notation for sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate?

The canonical SMILES for sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate is O=C1CCC(N2C(=O)c3cccc4c(C5CCN(c6nc7ccc(CS(=O)(=O)[O-])cc7o6)CC5)ccc2c34)C(=O)N1.[Na+].

What is the InChIKey of sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate?

The InChIKey is KNMRFIIAHXDSML-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26N4O7S.Na/c34-25-9-8-23(27(35)31-25)33-22-7-5-18(19-2-1-3-20(26(19)22)28(33)36)17-10-12-32(13-11-17)29-30-21-6-4-16(14-24(21)40-29)15-41(37,38)39;/h1-7,14,17,23H,8-13,15H2,(H,31,34,35)(H,37,38,39);/q;+1/p-1.

What are the key properties of sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate?

sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate has a molecular weight of 596.60 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate is sourced from PubChem (CID 177123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).