1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C23H26FN3O4S — CID 43058845

IUPAC1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H26FN3O4S/c1-17(28)18-9-10-21(20(24)16-18)25-12-14-26(15-13-25)23(29)22-8-5-11-27(22)32(30,31)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15H2,1H3
InChIKeyJKFZMZLYYJTYAU-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 43058845) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID43058845
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H26FN3O4S/c1-17(28)18-9-10-21(20(24)16-18)25-12-14-26(15-13-25)23(29)22-8-5-11-27(22)32(30,31)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15H2,1H3
InChIKeyJKFZMZLYYJTYAU-UHFFFAOYSA-N
XLogP2.53
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42702670
1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 55607675
(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914016
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43056183
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98471605
1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251462
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 55611581
1-[4-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448030
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 43060932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 43058845) is 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is JKFZMZLYYJTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-17(28)18-9-10-21(20(24)16-18)25-12-14-26(15-13-25)23(29)22-8-5-11-27(22)32(30,31)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15H2,1H3.
What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 43058845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).