1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine

C21H27FN2O2S — CID 110399069

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-17(2)20-7-3-18(4-8-20)15-23-11-13-24(14-12-23)27(25,26)16-19-5-9-21(22)10-6-19/h3-10,17H,11-16H2,1-2H3
InChIKeyAXDRAQXTJCQCJP-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.60
Rot. Bonds6

About 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine

1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine (PubChem CID 110399069) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
PubChem CID110399069
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-17(2)20-7-3-18(4-8-20)15-23-11-13-24(14-12-23)27(25,26)16-19-5-9-21(22)10-6-19/h3-10,17H,11-16H2,1-2H3
InChIKeyAXDRAQXTJCQCJP-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227
1-[2-(4-fluorophenyl)ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113074289
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 63596216
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
4-[(4-fluorophenyl)methylsulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811162
(1S)-1-cyclopropyl-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol
CID 97039297
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine (CID 110399069) is 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine is CC(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The InChIKey is AXDRAQXTJCQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-17(2)20-7-3-18(4-8-20)15-23-11-13-24(14-12-23)27(25,26)16-19-5-9-21(22)10-6-19/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine has a molecular weight of 390.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine is sourced from PubChem (CID 110399069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).