(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

C18H25ClFN3O3S — CID 53194212

IUPAC(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)15-12-14(20)4-5-16(15)19/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyXLGOMOBMHIKRKE-UHFFFAOYSA-N
MW417.93 g/mol
LogP2.05
Rot. Bonds4

About (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (PubChem CID 53194212) has the molecular formula C18H25ClFN3O3S and a molecular weight of 417.93 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
PubChem CID53194212
Molecular FormulaC18H25ClFN3O3S
Molecular Weight417.93 g/mol
Exact Mass417.13
IUPAC Name(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)15-12-14(20)4-5-16(15)19/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyXLGOMOBMHIKRKE-UHFFFAOYSA-N
XLogP2.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 95112299
[4-[(3R)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95112284
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
1-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-4-(4-propylphenyl)sulfonylpiperazine
CID 53194241
1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 53194146
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine
CID 129369354
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
1-(4-ethoxyphenyl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
CID 53194239
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
(4,4-diethylpiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299098

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (CID 53194212) is (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is CCC1(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is XLGOMOBMHIKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)15-12-14(20)4-5-16(15)19/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 417.93 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53194212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).