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

C25H23N3O5S — CID 18593150

IUPAC4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide
SMILESCN(CCCC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23N3O5S/c1-28(13-5-9-23(29)27-16-17-6-4-12-26-15-17)34(32,33)18-10-11-21-22(14-18)25(31)20-8-3-2-7-19(20)24(21)30/h2-4,6-8,10-12,14-15H,5,9,13,16H2,1H3,(H,27,29)
InChIKeyVVWSCZMCORIRSY-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.57
Rot. Bonds8

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

4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 18593150) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID18593150
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide
SMILESCN(CCCC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23N3O5S/c1-28(13-5-9-23(29)27-16-17-6-4-12-26-15-17)34(32,33)18-10-11-21-22(14-18)25(31)20-8-3-2-7-19(20)24(21)30/h2-4,6-8,10-12,14-15H,5,9,13,16H2,1H3,(H,27,29)
InChIKeyVVWSCZMCORIRSY-UHFFFAOYSA-N
XLogP2.57
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide (CID 18593150) is 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide is CN(CCCC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is VVWSCZMCORIRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-28(13-5-9-23(29)27-16-17-6-4-12-26-15-17)34(32,33)18-10-11-21-22(14-18)25(31)20-8-3-2-7-19(20)24(21)30/h2-4,6-8,10-12,14-15H,5,9,13,16H2,1H3,(H,27,29).
What are the key properties of 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide?
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 477.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 18593150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).