phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone

C21H26N2OS — CID 121486640

IUPACphenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone
SMILESC[C@@H](NSCCN1CCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N2OS/c1-17(22-25-15-14-23-12-5-6-13-23)19-10-7-11-20(16-19)21(24)18-8-3-2-4-9-18/h2-4,7-11,16-17,22H,5-6,12-15H2,1H3/t17-/m1/s1
InChIKeyKNSYIMKOWPTPRG-QGZVFWFLSA-N
MW354.52 g/mol
LogP4.31
Rot. Bonds8

About phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone

phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone (PubChem CID 121486640) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone
PubChem CID121486640
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Namephenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone
SMILESC[C@@H](NSCCN1CCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N2OS/c1-17(22-25-15-14-23-12-5-6-13-23)19-10-7-11-20(16-19)21(24)18-8-3-2-4-9-18/h2-4,7-11,16-17,22H,5-6,12-15H2,1H3/t17-/m1/s1
InChIKeyKNSYIMKOWPTPRG-QGZVFWFLSA-N
XLogP4.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone?
The IUPAC name of phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone (CID 121486640) is phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone.
What is the SMILES notation for phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone?
The canonical SMILES for phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone is C[C@@H](NSCCN1CCCC1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone?
The InChIKey is KNSYIMKOWPTPRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17(22-25-15-14-23-12-5-6-13-23)19-10-7-11-20(16-19)21(24)18-8-3-2-4-9-18/h2-4,7-11,16-17,22H,5-6,12-15H2,1H3/t17-/m1/s1.
What are the key properties of phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone?
phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone is sourced from PubChem (CID 121486640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).