3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide

C20H22N2O2S — CID 1309387

IUPAC3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(12-15-25-16-8-2-1-3-9-16)21-18-11-5-4-10-17(18)20(24)22-13-6-7-14-22/h1-5,8-11H,6-7,12-15H2,(H,21,23)
InChIKeyIQVTVPLUVOKOST-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.04
Rot. Bonds6

About 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide

3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 1309387) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID1309387
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(12-15-25-16-8-2-1-3-9-16)21-18-11-5-4-10-17(18)20(24)22-13-6-7-14-22/h1-5,8-11H,6-7,12-15H2,(H,21,23)
InChIKeyIQVTVPLUVOKOST-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 1309387) is 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide is O=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is IQVTVPLUVOKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(12-15-25-16-8-2-1-3-9-16)21-18-11-5-4-10-17(18)20(24)22-13-6-7-14-22/h1-5,8-11H,6-7,12-15H2,(H,21,23).
What are the key properties of 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide?
3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 354.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 1309387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).