1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine

C19H23FN2O4S — CID 110363861

IUPAC1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H23FN2O4S/c1-25-18-8-7-17(13-19(18)26-2)21-9-11-22(12-10-21)27(23,24)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyIDAAGVDRWKSXFY-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.49
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine

1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine (PubChem CID 110363861) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
PubChem CID110363861
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H23FN2O4S/c1-25-18-8-7-17(13-19(18)26-2)21-9-11-22(12-10-21)27(23,24)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyIDAAGVDRWKSXFY-UHFFFAOYSA-N
XLogP2.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylphenyl)methanesulfonamide
CID 110359724
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
1-(2-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 32673178
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
1-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)piperidine
CID 71782918
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334199

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine (CID 110363861) is 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine is COc1ccc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine?
The InChIKey is IDAAGVDRWKSXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-25-18-8-7-17(13-19(18)26-2)21-9-11-22(12-10-21)27(23,24)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine?
1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine has a molecular weight of 394.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).