1-amino-2-(benzenesulfonyl)anthracene-9,10-dione

C20H13NO4S — CID 13331518

IUPAC1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
SMILESNc1c(S(=O)(=O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4S/c21-18-16(26(24,25)12-6-2-1-3-7-12)11-10-15-17(18)20(23)14-9-5-4-8-13(14)19(15)22/h1-11H,21H2
InChIKeyTVEOQRWKLZDKEC-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.88
Rot. Bonds2

About 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione

1-amino-2-(benzenesulfonyl)anthracene-9,10-dione (PubChem CID 13331518) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
PubChem CID13331518
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
SMILESNc1c(S(=O)(=O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4S/c21-18-16(26(24,25)12-6-2-1-3-7-12)11-10-15-17(18)20(23)14-9-5-4-8-13(14)19(15)22/h1-11H,21H2
InChIKeyTVEOQRWKLZDKEC-UHFFFAOYSA-N
XLogP2.88
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione (CID 13331518) is 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione is Nc1c(S(=O)(=O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione?
The InChIKey is TVEOQRWKLZDKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c21-18-16(26(24,25)12-6-2-1-3-7-12)11-10-15-17(18)20(23)14-9-5-4-8-13(14)19(15)22/h1-11H,21H2.
What are the key properties of 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione?
1-amino-2-(benzenesulfonyl)anthracene-9,10-dione has a molecular weight of 363.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(benzenesulfonyl)anthracene-9,10-dione is sourced from PubChem (CID 13331518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).