2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone

C19H28ClN3O3S — CID 53194214

IUPAC2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
SMILESCCC1(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-4-6-17(20)7-5-16/h4-7H,3,8-15H2,1-2H3
InChIKeyJVHXPNYSJRXCEH-UHFFFAOYSA-N
MW413.97 g/mol
LogP1.84
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone (PubChem CID 53194214) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
PubChem CID53194214
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Name2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
SMILESCCC1(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-4-6-17(20)7-5-16/h4-7H,3,8-15H2,1-2H3
InChIKeyJVHXPNYSJRXCEH-UHFFFAOYSA-N
XLogP1.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone (CID 53194214) is 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone is CCC1(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is JVHXPNYSJRXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-4-6-17(20)7-5-16/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 413.97 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53194214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).