1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione

C22H17NO4S — CID 15369749

IUPAC1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO4S/c1-13-6-9-15(10-7-13)28(26,27)12-14-8-11-18(23)20-19(14)21(24)16-4-2-3-5-17(16)22(20)25/h2-11H,12,23H2,1H3
InChIKeyLLKMZIAGLNZAKY-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.33
Rot. Bonds3

About 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione

1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione (PubChem CID 15369749) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
PubChem CID15369749
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO4S/c1-13-6-9-15(10-7-13)28(26,27)12-14-8-11-18(23)20-19(14)21(24)16-4-2-3-5-17(16)22(20)25/h2-11H,12,23H2,1H3
InChIKeyLLKMZIAGLNZAKY-UHFFFAOYSA-N
XLogP3.33
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.33
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-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione (CID 15369749) is 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione is Cc1ccc(S(=O)(=O)Cc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione?
The InChIKey is LLKMZIAGLNZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-13-6-9-15(10-7-13)28(26,27)12-14-8-11-18(23)20-19(14)21(24)16-4-2-3-5-17(16)22(20)25/h2-11H,12,23H2,1H3.
What are the key properties of 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione?
1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione has a molecular weight of 391.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione is sourced from PubChem (CID 15369749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).