N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide

C16H23ClN2O2S — CID 75379052

IUPACN-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCSC(CNC(=O)N1CCC(CCO)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-22-15(13-3-2-4-14(17)9-13)10-18-16(21)19-7-5-12(11-19)6-8-20/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21)
InChIKeyFPFBEIYNINTCKL-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.16
Rot. Bonds6

About N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide

N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide (PubChem CID 75379052) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
PubChem CID75379052
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCSC(CNC(=O)N1CCC(CCO)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O2S/c1-22-15(13-3-2-4-14(17)9-13)10-18-16(21)19-7-5-12(11-19)6-8-20/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21)
InChIKeyFPFBEIYNINTCKL-UHFFFAOYSA-N
XLogP3.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide (CID 75379052) is N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide is CSC(CNC(=O)N1CCC(CCO)C1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The InChIKey is FPFBEIYNINTCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-22-15(13-3-2-4-14(17)9-13)10-18-16(21)19-7-5-12(11-19)6-8-20/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide?
N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide has a molecular weight of 342.89 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75379052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).