N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide

C22H27ClN2O4S — CID 16826833

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-29-20-9-11-21(12-10-20)30(27,28)25-15-3-2-4-19(25)16-22(26)24-14-13-17-5-7-18(23)8-6-17/h5-12,19H,2-4,13-16H2,1H3,(H,24,26)
InChIKeyPSFBILRBWLILFO-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.64
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 16826833) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
PubChem CID16826833
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-29-20-9-11-21(12-10-20)30(27,28)25-15-3-2-4-19(25)16-22(26)24-14-13-17-5-7-18(23)8-6-17/h5-12,19H,2-4,13-16H2,1H3,(H,24,26)
InChIKeyPSFBILRBWLILFO-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (CID 16826833) is N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is COc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The InChIKey is PSFBILRBWLILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-29-20-9-11-21(12-10-20)30(27,28)25-15-3-2-4-19(25)16-22(26)24-14-13-17-5-7-18(23)8-6-17/h5-12,19H,2-4,13-16H2,1H3,(H,24,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 16826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).