1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione

C20H17NO4S — CID 154697560

IUPAC1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
SMILESCS(=O)(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H17NO4S/c1-26(24,25)21-11-9-13(10-12-21)14-7-4-8-17-18(14)20(23)16-6-3-2-5-15(16)19(17)22/h2-9H,10-12H2,1H3
InChIKeyRJBSWSSFZWYDGW-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.51
Rot. Bonds2

About 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione

1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione (PubChem CID 154697560) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
PubChem CID154697560
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
SMILESCS(=O)(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H17NO4S/c1-26(24,25)21-11-9-13(10-12-21)14-7-4-8-17-18(14)20(23)16-6-3-2-5-15(16)19(17)22/h2-9H,10-12H2,1H3
InChIKeyRJBSWSSFZWYDGW-UHFFFAOYSA-N
XLogP2.51
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 123359922
5-bromo-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 84569970
N,N-dimethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 35327619
4-(2-chlorophenyl)-1-[(3-methyl-2H-imidazol-1-yl)sulfonyl]-3,6-dihydro-2H-pyridine
CID 155756446
1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 152661850
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53012557
2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 141454070
4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-3-amine
CID 126494696
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
4-(2,3-dimethylphenyl)-1-(1,4-dimethylpyrazol-5-yl)sulfonyl-3,6-dihydro-2H-pyridine
CID 138018319
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
1-(2-chlorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3819741

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione?
The IUPAC name of 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione (CID 154697560) is 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione?
The canonical SMILES for 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione is CS(=O)(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione?
The InChIKey is RJBSWSSFZWYDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-26(24,25)21-11-9-13(10-12-21)14-7-4-8-17-18(14)20(23)16-6-3-2-5-15(16)19(17)22/h2-9H,10-12H2,1H3.
What are the key properties of 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione?
1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione has a molecular weight of 367.43 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione is sourced from PubChem (CID 154697560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).