1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one

C22H25ClN2O4S — CID 59347371

IUPAC1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C22H25ClN2O4S/c23-18-5-3-17-15-20(6-4-16(17)14-18)30(28,29)13-9-21(26)24-11-7-19(8-12-24)25-10-1-2-22(25)27/h3-6,14-15,19H,1-2,7-13H2
InChIKeyBGLHHPMYVKPSOM-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.27
Rot. Bonds5

About 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 59347371) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID59347371
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C22H25ClN2O4S/c23-18-5-3-17-15-20(6-4-16(17)14-18)30(28,29)13-9-21(26)24-11-7-19(8-12-24)25-10-1-2-22(25)27/h3-6,14-15,19H,1-2,7-13H2
InChIKeyBGLHHPMYVKPSOM-UHFFFAOYSA-N
XLogP3.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one (CID 59347371) is 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2=O)CC1.
What is the InChIKey of 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is BGLHHPMYVKPSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c23-18-5-3-17-15-20(6-4-16(17)14-18)30(28,29)13-9-21(26)24-11-7-19(8-12-24)25-10-1-2-22(25)27/h3-6,14-15,19H,1-2,7-13H2.
What are the key properties of 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 448.97 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 59347371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).