[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

C28H19ClN2O7S2 — CID 5191915

About [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 5191915) has the molecular formula C28H19ClN2O7S2 and a molecular weight of 595.05 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
• PubChem CID: 5191915
• Molecular Formula: C28H19ClN2O7S2
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.03
• IUPAC Name: [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
• SMILES: CC(OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H19ClN2O7S2/c1-15(38-28(35)20-8-4-5-9-22(20)31-40(36,37)24-13-12-23(29)39-24)27(34)30-16-10-11-19-21(14-16)26(33)18-7-3-2-6-17(18)25(19)32/h2-15,31H,1H3,(H,30,34)
• InChIKey: RQCLSTYQLGVMIE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 135.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (CID 5191915) is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.

What is the SMILES notation for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The canonical SMILES for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The InChIKey is RQCLSTYQLGVMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O7S2/c1-15(38-28(35)20-8-4-5-9-22(20)31-40(36,37)24-13-12-23(29)39-24)27(34)30-16-10-11-19-21(14-16)26(33)18-7-3-2-6-17(18)25(19)32/h2-15,31H,1H3,(H,30,34).

What are the key properties of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 595.05 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 5191915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).