4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide

C22H19N3O5S2 — CID 18593155

IUPAC4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide
SMILESCN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19N3O5S2/c1-25(11-4-7-19(26)24-22-23-10-12-31-22)32(29,30)14-8-9-17-18(13-14)21(28)16-6-3-2-5-15(16)20(17)27/h2-3,5-6,8-10,12-13H,4,7,11H2,1H3,(H,23,24,26)
InChIKeyHIEUDWLNEZDZAW-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.96
Rot. Bonds7

About 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide

4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 18593155) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID18593155
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide
SMILESCN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19N3O5S2/c1-25(11-4-7-19(26)24-22-23-10-12-31-22)32(29,30)14-8-9-17-18(13-14)21(28)16-6-3-2-5-15(16)20(17)27/h2-3,5-6,8-10,12-13H,4,7,11H2,1H3,(H,23,24,26)
InChIKeyHIEUDWLNEZDZAW-UHFFFAOYSA-N
XLogP2.96
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide (CID 18593155) is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide is CN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is HIEUDWLNEZDZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-25(11-4-7-19(26)24-22-23-10-12-31-22)32(29,30)14-8-9-17-18(13-14)21(28)16-6-3-2-5-15(16)20(17)27/h2-3,5-6,8-10,12-13H,4,7,11H2,1H3,(H,23,24,26).
What are the key properties of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide?
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 469.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 18593155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).