4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine

C25H26N2O2S — CID 174519058

IUPAC4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine
SMILESCC1(C)c2c3c(ccc2=CCC1S(C)(=O)=O)=c1ccccc1=CC3.c1cnccn1
InChIInChI=1S/C21H22O2S.C4H4N2/c1-21(2)19(24(3,22)23)13-10-15-9-11-17-16-7-5-4-6-14(16)8-12-18(17)20(15)21;1-2-6-4-3-5-1/h4-11,19H,12-13H2,1-3H3;1-4H
InChIKeyPQSOMAPGUXDSLM-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.66
Rot. Bonds1

About 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine

4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine (PubChem CID 174519058) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine.

Molecular Properties

Compound Name4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine
PubChem CID174519058
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine
SMILESCC1(C)c2c3c(ccc2=CCC1S(C)(=O)=O)=c1ccccc1=CC3.c1cnccn1
InChIInChI=1S/C21H22O2S.C4H4N2/c1-21(2)19(24(3,22)23)13-10-15-9-11-17-16-7-5-4-6-14(16)8-12-18(17)20(15)21;1-2-6-4-3-5-1/h4-11,19H,12-13H2,1-3H3;1-4H
InChIKeyPQSOMAPGUXDSLM-UHFFFAOYSA-N
XLogP2.66
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine?
The IUPAC name of 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine (CID 174519058) is 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine.
What is the SMILES notation for 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine?
The canonical SMILES for 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine is CC1(C)c2c3c(ccc2=CCC1S(C)(=O)=O)=c1ccccc1=CC3.c1cnccn1.
What is the InChIKey of 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine?
The InChIKey is PQSOMAPGUXDSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S.C4H4N2/c1-21(2)19(24(3,22)23)13-10-15-9-11-17-16-7-5-4-6-14(16)8-12-18(17)20(15)21;1-2-6-4-3-5-1/h4-11,19H,12-13H2,1-3H3;1-4H.
What are the key properties of 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine?
4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine has a molecular weight of 418.56 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-methylsulfonyl-3,5-dihydro-2H-chrysene;pyrazine is sourced from PubChem (CID 174519058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).