9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide

C22H17NO4S — CID 4530015

IUPAC9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C22H17NO4S/c1-14(15-7-3-2-4-8-15)23-28(26,27)16-11-12-19-20(13-16)22(25)18-10-6-5-9-17(18)21(19)24/h2-14,23H,1H3
InChIKeyRAWDRXZQNMAABG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.50
Rot. Bonds4

About 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide

9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide (PubChem CID 4530015) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide.

Molecular Properties

Compound Name9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide
PubChem CID4530015
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C22H17NO4S/c1-14(15-7-3-2-4-8-15)23-28(26,27)16-11-12-19-20(13-16)22(25)18-10-6-5-9-17(18)21(19)24/h2-14,23H,1H3
InChIKeyRAWDRXZQNMAABG-UHFFFAOYSA-N
XLogP3.50
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide?
The IUPAC name of 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide (CID 4530015) is 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide.
What is the SMILES notation for 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide?
The canonical SMILES for 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide is CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide?
The InChIKey is RAWDRXZQNMAABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-14(15-7-3-2-4-8-15)23-28(26,27)16-11-12-19-20(13-16)22(25)18-10-6-5-9-17(18)21(19)24/h2-14,23H,1H3.
What are the key properties of 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide?
9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-N-(1-phenylethyl)anthracene-2-sulfonamide is sourced from PubChem (CID 4530015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).