1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H27FN2O3S — CID 10740736

IUPAC1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCC(=O)c3ccc(F)cc3)C(C)C2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18H,3-4,13-16H2,1-2H3
InChIKeyVNSVPXVUMOXEFH-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.49
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 10740736) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID10740736
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCC(=O)c3ccc(F)cc3)C(C)C2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18H,3-4,13-16H2,1-2H3
InChIKeyVNSVPXVUMOXEFH-UHFFFAOYSA-N
XLogP3.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 10740736) is 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(CCCC(=O)c3ccc(F)cc3)C(C)C2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is VNSVPXVUMOXEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18H,3-4,13-16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 418.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 10740736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).