[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate

C25H20N2O7S — CID 55568043

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1S(N)(=O)=O
InChIInChI=1S/C25H20N2O7S/c1-13-10-11-15(12-20(13)35(26,32)33)25(31)34-14(2)24(30)27-19-9-5-8-18-21(19)23(29)17-7-4-3-6-16(17)22(18)28/h3-12,14H,1-2H3,(H,27,30)(H2,26,32,33)
InChIKeyKLJHIFSSDZHCCN-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.60
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate (PubChem CID 55568043) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
PubChem CID55568043
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1S(N)(=O)=O
InChIInChI=1S/C25H20N2O7S/c1-13-10-11-15(12-20(13)35(26,32)33)25(31)34-14(2)24(30)27-19-9-5-8-18-21(19)23(29)17-7-4-3-6-16(17)22(18)28/h3-12,14H,1-2H3,(H,27,30)(H2,26,32,33)
InChIKeyKLJHIFSSDZHCCN-UHFFFAOYSA-N
XLogP2.60
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.60
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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Launch Full Analysis

Related Compounds

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568521
[(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] 5-sulfamoylfuran-2-carboxylate
CID 55643882
[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] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568402
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644643
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate (CID 55568043) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1S(N)(=O)=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The InChIKey is KLJHIFSSDZHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-13-10-11-15(12-20(13)35(26,32)33)25(31)34-14(2)24(30)27-19-9-5-8-18-21(19)23(29)17-7-4-3-6-16(17)22(18)28/h3-12,14H,1-2H3,(H,27,30)(H2,26,32,33).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate has a molecular weight of 492.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 55568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).