3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid

C23H17NO6S — CID 5000364

IUPAC3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C23H17NO6S/c25-20(26)13-18(14-7-2-1-3-8-14)24-31(29,30)19-12-6-11-17-21(19)23(28)16-10-5-4-9-15(16)22(17)27/h1-12,18,24H,13H2,(H,25,26)
InChIKeyNATZWYGORKYLML-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.96
Rot. Bonds6

About 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid

3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 5000364) has the molecular formula C23H17NO6S and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID5000364
Molecular FormulaC23H17NO6S
Molecular Weight435.46 g/mol
Exact Mass435.08
IUPAC Name3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C23H17NO6S/c25-20(26)13-18(14-7-2-1-3-8-14)24-31(29,30)19-12-6-11-17-21(19)23(28)16-10-5-4-9-15(16)22(17)27/h1-12,18,24H,13H2,(H,25,26)
InChIKeyNATZWYGORKYLML-UHFFFAOYSA-N
XLogP2.96
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(9,10-Dioxo-9,10-dihydroanthracene-1-sulfonamido)hexanoic acid
CID 7179208
3-[(1,2,3,4-Tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid
CID 3872315
2-[(Cyclohexylamino)sulfonyl]anthracene-9,10-dione
CID 2829332
3-[(3-Acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 45466246
N-benzyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 7164287
3-Phenyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]propanoic acid
CID 2957465
9,10-dioxo-N-(1-phenylethyl)-9,10-dihydroanthracene-2-sulfonamide
CID 4530015
N-benzyl-9,10-dioxoanthracene-1-sulfonamide
CID 7113015
3-(naphthalene-2-sulfonamido)-3-phenylpropionic Acid
CID 3632641
(R)-3-(Naphthalene-2-sulfonamido)-3-phenylpropanoic Acid
CID 7549440
4-[4-[2-(Naphthalen-1-ylsulfonylamino)ethyl]phenyl]-4-oxobutanoic acid
CID 13850755
3-(3,4-Dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 21070263

Frequently Asked Questions

What is the IUPAC name of 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid (CID 5000364) is 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is NATZWYGORKYLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6S/c25-20(26)13-18(14-7-2-1-3-8-14)24-31(29,30)19-12-6-11-17-21(19)23(28)16-10-5-4-9-15(16)22(17)27/h1-12,18,24H,13H2,(H,25,26).
What are the key properties of 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid?
3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 435.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,10-dioxoanthracen-1-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 5000364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).