[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C19H28ClN3O3S — CID 46585046

IUPAC[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-15(17-5-3-4-6-18(17)20)21-11-13-22(14-12-21)19(24)16-7-9-23(10-8-16)27(2,25)26/h3-6,15-16H,7-14H2,1-2H3
InChIKeyHKXJGRBDMCBLGW-UHFFFAOYSA-N
MW413.97 g/mol
LogP2.22
Rot. Bonds4

About [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 46585046) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID46585046
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-15(17-5-3-4-6-18(17)20)21-11-13-22(14-12-21)19(24)16-7-9-23(10-8-16)27(2,25)26/h3-6,15-16H,7-14H2,1-2H3
InChIKeyHKXJGRBDMCBLGW-UHFFFAOYSA-N
XLogP2.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylsulfonylpiperidin-4-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 160908766
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119852095
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
2-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
N-(2,6-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 45374342
(4-methyl-3-phenylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110418535
(1-aminocyclopropyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119852070
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 46579668

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 46585046) is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CC(c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is HKXJGRBDMCBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-15(17-5-3-4-6-18(17)20)21-11-13-22(14-12-21)19(24)16-7-9-23(10-8-16)27(2,25)26/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 413.97 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 46585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).