1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine

C21H27FN2O4S — CID 112823037

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3cc(C)c(OC)c(C)c3)CC2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-15-11-18(12-16(2)21(15)28-4)29(25,26)24-9-7-23(8-10-24)14-17-5-6-20(27-3)19(22)13-17/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyYWOUNXFILSIWQQ-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.97
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine

1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 112823037) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
PubChem CID112823037
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3cc(C)c(OC)c(C)c3)CC2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-15-11-18(12-16(2)21(15)28-4)29(25,26)24-9-7-23(8-10-24)14-17-5-6-20(27-3)19(22)13-17/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyYWOUNXFILSIWQQ-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 33071081
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine (CID 112823037) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine is COc1ccc(CN2CCN(S(=O)(=O)c3cc(C)c(OC)c(C)c3)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is YWOUNXFILSIWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-15-11-18(12-16(2)21(15)28-4)29(25,26)24-9-7-23(8-10-24)14-17-5-6-20(27-3)19(22)13-17/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine?
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 422.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 112823037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).