N-benzyl-9,10-dioxoanthracene-1-sulfonamide

C21H15NO4S — CID 7113015

IUPACN-benzyl-9,10-dioxoanthracene-1-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H15NO4S/c23-20-15-9-4-5-10-16(15)21(24)19-17(20)11-6-12-18(19)27(25,26)22-13-14-7-2-1-3-8-14/h1-12,22H,13H2
InChIKeySTQHBTVEFVNEJL-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.94
Rot. Bonds4

About N-benzyl-9,10-dioxoanthracene-1-sulfonamide

N-benzyl-9,10-dioxoanthracene-1-sulfonamide (PubChem CID 7113015) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-benzyl-9,10-dioxoanthracene-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-9,10-dioxoanthracene-1-sulfonamide
PubChem CID7113015
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC NameN-benzyl-9,10-dioxoanthracene-1-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H15NO4S/c23-20-15-9-4-5-10-16(15)21(24)19-17(20)11-6-12-18(19)27(25,26)22-13-14-7-2-1-3-8-14/h1-12,22H,13H2
InChIKeySTQHBTVEFVNEJL-UHFFFAOYSA-N
XLogP2.94
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.94
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-benzyl-9,10-dioxoanthracene-1-sulfonamide?
The IUPAC name of N-benzyl-9,10-dioxoanthracene-1-sulfonamide (CID 7113015) is N-benzyl-9,10-dioxoanthracene-1-sulfonamide.
What is the SMILES notation for N-benzyl-9,10-dioxoanthracene-1-sulfonamide?
The canonical SMILES for N-benzyl-9,10-dioxoanthracene-1-sulfonamide is O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-9,10-dioxoanthracene-1-sulfonamide?
The InChIKey is STQHBTVEFVNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c23-20-15-9-4-5-10-16(15)21(24)19-17(20)11-6-12-18(19)27(25,26)22-13-14-7-2-1-3-8-14/h1-12,22H,13H2.
What are the key properties of N-benzyl-9,10-dioxoanthracene-1-sulfonamide?
N-benzyl-9,10-dioxoanthracene-1-sulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9,10-dioxoanthracene-1-sulfonamide is sourced from PubChem (CID 7113015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).