1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C23H28FN3O4S — CID 4214749

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28FN3O4S/c1-18-16-19(32(29,30)27-10-4-5-11-27)8-9-22(18)31-17-23(28)26-14-12-25(13-15-26)21-7-3-2-6-20(21)24/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyAWBKBRIEDVVSJN-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 4214749) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID4214749
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28FN3O4S/c1-18-16-19(32(29,30)27-10-4-5-11-27)8-9-22(18)31-17-23(28)26-14-12-25(13-15-26)21-7-3-2-6-20(21)24/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyAWBKBRIEDVVSJN-UHFFFAOYSA-N
XLogP2.65
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 2982300
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126395278
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 110891889
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 4214749) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is AWBKBRIEDVVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-18-16-19(32(29,30)27-10-4-5-11-27)8-9-22(18)31-17-23(28)26-14-12-25(13-15-26)21-7-3-2-6-20(21)24/h2-3,6-9,16H,4-5,10-15,17H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 461.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 4214749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).