[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone

C17H23ClFN3O3S — CID 55429491

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H23ClFN3O3S/c1-26(24,25)22-7-3-6-16(22)17(23)21-10-8-20(9-11-21)12-13-14(18)4-2-5-15(13)19/h2,4-5,16H,3,6-12H2,1H3
InChIKeyZGPVDVRASWBWSB-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.55
Rot. Bonds4

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 55429491) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
PubChem CID55429491
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H23ClFN3O3S/c1-26(24,25)22-7-3-6-16(22)17(23)21-10-8-20(9-11-21)12-13-14(18)4-2-5-15(13)19/h2,4-5,16H,3,6-12H2,1H3
InChIKeyZGPVDVRASWBWSB-UHFFFAOYSA-N
XLogP1.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241085
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone (CID 55429491) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone is CS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is ZGPVDVRASWBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c1-26(24,25)22-7-3-6-16(22)17(23)21-10-8-20(9-11-21)12-13-14(18)4-2-5-15(13)19/h2,4-5,16H,3,6-12H2,1H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 403.91 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 55429491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).