1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione

C22H18N2O5S — CID 70535648

IUPAC1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione
SMILESCOc1c(N)c2c(c(S(=O)(=O)c3ccc(C)cc3)c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O5S/c1-11-7-9-12(10-8-11)30(27,28)22-16-15(17(23)21(29-2)18(22)24)19(25)13-5-3-4-6-14(13)20(16)26/h3-10H,23-24H2,1-2H3
InChIKeyBHUSRVFQXALWSV-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.78
Rot. Bonds3

About 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione

1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione (PubChem CID 70535648) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione
PubChem CID70535648
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione
SMILESCOc1c(N)c2c(c(S(=O)(=O)c3ccc(C)cc3)c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O5S/c1-11-7-9-12(10-8-11)30(27,28)22-16-15(17(23)21(29-2)18(22)24)19(25)13-5-3-4-6-14(13)20(16)26/h3-10H,23-24H2,1-2H3
InChIKeyBHUSRVFQXALWSV-UHFFFAOYSA-N
XLogP2.78
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione?
The IUPAC name of 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione (CID 70535648) is 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione.
What is the SMILES notation for 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione?
The canonical SMILES for 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione is COc1c(N)c2c(c(S(=O)(=O)c3ccc(C)cc3)c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione?
The InChIKey is BHUSRVFQXALWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-11-7-9-12(10-8-11)30(27,28)22-16-15(17(23)21(29-2)18(22)24)19(25)13-5-3-4-6-14(13)20(16)26/h3-10H,23-24H2,1-2H3.
What are the key properties of 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione?
1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione has a molecular weight of 422.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione is sourced from PubChem (CID 70535648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).