1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine

C23H32N2O3S — CID 118347708

IUPAC1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine
SMILESCC1(C)C=C(OCCN2CCN(S(C)(=O)=O)CC2)CC2=C1Cc1ccccc1C2
InChIInChI=1S/C23H32N2O3S/c1-23(2)17-21(15-20-14-18-6-4-5-7-19(18)16-22(20)23)28-13-12-24-8-10-25(11-9-24)29(3,26)27/h4-7,17H,8-16H2,1-3H3
InChIKeyYVJGDPGRQCYEQS-UHFFFAOYSA-N
MW416.59 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine

1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine (PubChem CID 118347708) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine
PubChem CID118347708
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine
SMILESCC1(C)C=C(OCCN2CCN(S(C)(=O)=O)CC2)CC2=C1Cc1ccccc1C2
InChIInChI=1S/C23H32N2O3S/c1-23(2)17-21(15-20-14-18-6-4-5-7-19(18)16-22(20)23)28-13-12-24-8-10-25(11-9-24)29(3,26)27/h4-7,17H,8-16H2,1-3H3
InChIKeyYVJGDPGRQCYEQS-UHFFFAOYSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine (CID 118347708) is 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine is CC1(C)C=C(OCCN2CCN(S(C)(=O)=O)CC2)CC2=C1Cc1ccccc1C2.
What is the InChIKey of 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine?
The InChIKey is YVJGDPGRQCYEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-23(2)17-21(15-20-14-18-6-4-5-7-19(18)16-22(20)23)28-13-12-24-8-10-25(11-9-24)29(3,26)27/h4-7,17H,8-16H2,1-3H3.
What are the key properties of 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine?
1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine has a molecular weight of 416.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-dimethyl-9,10-dihydro-1H-anthracen-2-yl)oxy]ethyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 118347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).