[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C25H20N2O7S — CID 41166035

IUPAC[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H20N2O7S/c1-14(34-25(31)15-6-5-7-17(12-15)35(32,33)26-2)24(30)27-16-10-11-20-21(13-16)23(29)19-9-4-3-8-18(19)22(20)28/h3-14,26H,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyNOOFZUOIRGSTMI-CQSZACIVSA-N
MW492.51 g/mol
LogP2.55
Rot. Bonds6

About [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 41166035) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID41166035
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H20N2O7S/c1-14(34-25(31)15-6-5-7-17(12-15)35(32,33)26-2)24(30)27-16-10-11-20-21(13-16)23(29)19-9-4-3-8-18(19)22(20)28/h3-14,26H,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyNOOFZUOIRGSTMI-CQSZACIVSA-N
XLogP2.55
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 2646873
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
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[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 41166035) is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is NOOFZUOIRGSTMI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-14(34-25(31)15-6-5-7-17(12-15)35(32,33)26-2)24(30)27-16-10-11-20-21(13-16)23(29)19-9-4-3-8-18(19)22(20)28/h3-14,26H,1-2H3,(H,27,30)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 492.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 41166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).