N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide

C22H29ClN2O2S — CID 164906185

IUPACN-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
SMILESCN(c1ccc(OCC2CCCN(CCc3cccc(Cl)c3)C2)cc1)S(C)=O
InChIInChI=1S/C22H29ClN2O2S/c1-24(28(2)26)21-8-10-22(11-9-21)27-17-19-6-4-13-25(16-19)14-12-18-5-3-7-20(23)15-18/h3,5,7-11,15,19H,4,6,12-14,16-17H2,1-2H3
InChIKeyJUSKNOQAJNZVAI-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.40
Rot. Bonds8

About N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide

N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide (PubChem CID 164906185) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
PubChem CID164906185
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC NameN-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
SMILESCN(c1ccc(OCC2CCCN(CCc3cccc(Cl)c3)C2)cc1)S(C)=O
InChIInChI=1S/C22H29ClN2O2S/c1-24(28(2)26)21-8-10-22(11-9-21)27-17-19-6-4-13-25(16-19)14-12-18-5-3-7-20(23)15-18/h3,5,7-11,15,19H,4,6,12-14,16-17H2,1-2H3
InChIKeyJUSKNOQAJNZVAI-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide?
The IUPAC name of N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide (CID 164906185) is N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide.
What is the SMILES notation for N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide?
The canonical SMILES for N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide is CN(c1ccc(OCC2CCCN(CCc3cccc(Cl)c3)C2)cc1)S(C)=O.
What is the InChIKey of N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide?
The InChIKey is JUSKNOQAJNZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-24(28(2)26)21-8-10-22(11-9-21)27-17-19-6-4-13-25(16-19)14-12-18-5-3-7-20(23)15-18/h3,5,7-11,15,19H,4,6,12-14,16-17H2,1-2H3.
What are the key properties of N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide?
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide has a molecular weight of 421.01 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 164906185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).