2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone

C16H21ClFN3O3S — CID 37416921

IUPAC2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H21ClFN3O3S/c17-14-4-3-5-15(18)13(14)12-16(22)19-8-10-21(11-9-19)25(23,24)20-6-1-2-7-20/h3-5H,1-2,6-12H2
InChIKeyWKSFDTCLGVCMLU-UHFFFAOYSA-N
MW389.88 g/mol
LogP1.51
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 37416921) has the molecular formula C16H21ClFN3O3S and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID37416921
Molecular FormulaC16H21ClFN3O3S
Molecular Weight389.88 g/mol
Exact Mass389.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H21ClFN3O3S/c17-14-4-3-5-15(18)13(14)12-16(22)19-8-10-21(11-9-19)25(23,24)20-6-1-2-7-20/h3-5H,1-2,6-12H2
InChIKeyWKSFDTCLGVCMLU-UHFFFAOYSA-N
XLogP1.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone (CID 37416921) is 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is WKSFDTCLGVCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O3S/c17-14-4-3-5-15(18)13(14)12-16(22)19-8-10-21(11-9-19)25(23,24)20-6-1-2-7-20/h3-5H,1-2,6-12H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 389.88 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 37416921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).