8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one

C20H21NO5S — CID 23906466

IUPAC8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C20H21NO5S/c1-12-5-7-14(8-6-12)27(24,25)20-13(2)26-19-15(18(20)23)9-10-17(22)16(19)11-21(3)4/h5-10,22H,11H2,1-4H3
InChIKeyWNPQLNQZMUETLX-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.01
Rot. Bonds4

About 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one

8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one (PubChem CID 23906466) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
PubChem CID23906466
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C20H21NO5S/c1-12-5-7-14(8-6-12)27(24,25)20-13(2)26-19-15(18(20)23)9-10-17(22)16(19)11-21(3)4/h5-10,22H,11H2,1-4H3
InChIKeyWNPQLNQZMUETLX-UHFFFAOYSA-N
XLogP3.01
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
CID 5407926
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5451317
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
CID 21159651
5-iodo-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-1-benzofuran
CID 123689124
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride
CID 138400391
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one (CID 23906466) is 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one is Cc1ccc(S(=O)(=O)c2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The InChIKey is WNPQLNQZMUETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-12-5-7-14(8-6-12)27(24,25)20-13(2)26-19-15(18(20)23)9-10-17(22)16(19)11-21(3)4/h5-10,22H,11H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one has a molecular weight of 387.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one is sourced from PubChem (CID 23906466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).