[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate

C22H16N2O8S — CID 55643882

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H16N2O8S/c1-11(31-22(28)16-9-10-17(32-16)33(23,29)30)21(27)24-15-8-4-7-14-18(15)20(26)13-6-3-2-5-12(13)19(14)25/h2-11H,1H3,(H,24,27)(H2,23,29,30)
InChIKeyXSZSRMLYGJMLGH-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.89
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate (PubChem CID 55643882) has the molecular formula C22H16N2O8S and a molecular weight of 468.44 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
PubChem CID55643882
Molecular FormulaC22H16N2O8S
Molecular Weight468.44 g/mol
Exact Mass468.06
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H16N2O8S/c1-11(31-22(28)16-9-10-17(32-16)33(23,29)30)21(27)24-15-8-4-7-14-18(15)20(26)13-6-3-2-5-12(13)19(14)25/h2-11H,1H3,(H,24,27)(H2,23,29,30)
InChIKeyXSZSRMLYGJMLGH-UHFFFAOYSA-N
XLogP1.89
TPSA162.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 46426066
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55373850
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644172
N-(2-ethylphenyl)-5-sulfamoylfuran-2-carboxamide
CID 47176444

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate (CID 55643882) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate is CC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The InChIKey is XSZSRMLYGJMLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O8S/c1-11(31-22(28)16-9-10-17(32-16)33(23,29)30)21(27)24-15-8-4-7-14-18(15)20(26)13-6-3-2-5-12(13)19(14)25/h2-11H,1H3,(H,24,27)(H2,23,29,30).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).