N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide

C22H17NO4S — CID 2834833

IUPACN-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO4S/c1-13-6-5-7-14(2)20(13)23-28(26,27)15-10-11-18-19(12-15)22(25)17-9-4-3-8-16(17)21(18)24/h3-12,23H,1-2H3
InChIKeyWMFFQMZACQSCLH-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.88
Rot. Bonds3

About N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide

N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 2834833) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide
PubChem CID2834833
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC NameN-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO4S/c1-13-6-5-7-14(2)20(13)23-28(26,27)15-10-11-18-19(12-15)22(25)17-9-4-3-8-16(17)21(18)24/h3-12,23H,1-2H3
InChIKeyWMFFQMZACQSCLH-UHFFFAOYSA-N
XLogP3.88
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.88
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 N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide (CID 2834833) is N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is WMFFQMZACQSCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-13-6-5-7-14(2)20(13)23-28(26,27)15-10-11-18-19(12-15)22(25)17-9-4-3-8-16(17)21(18)24/h3-12,23H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide?
N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 2834833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).