(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine

C15H24N2O3S2 — CID 97107980

IUPAC(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C15H24N2O3S2/c1-12(13-6-8-15(9-7-13)21(2)18)16-11-14-5-4-10-17(14)22(3,19)20/h6-9,12,14,16H,4-5,10-11H2,1-3H3/t12-,14+,21+/m0/s1
InChIKeyHDMIFAOLKNFYJU-DEOKDLAOSA-N
MW344.50 g/mol
LogP1.50
Rot. Bonds6

About (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine

(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine (PubChem CID 97107980) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
PubChem CID97107980
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C15H24N2O3S2/c1-12(13-6-8-15(9-7-13)21(2)18)16-11-14-5-4-10-17(14)22(3,19)20/h6-9,12,14,16H,4-5,10-11H2,1-3H3/t12-,14+,21+/m0/s1
InChIKeyHDMIFAOLKNFYJU-DEOKDLAOSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine (CID 97107980) is (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine is C[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1ccc([S@@](C)=O)cc1.
What is the InChIKey of (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The InChIKey is HDMIFAOLKNFYJU-DEOKDLAOSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-12(13-6-8-15(9-7-13)21(2)18)16-11-14-5-4-10-17(14)22(3,19)20/h6-9,12,14,16H,4-5,10-11H2,1-3H3/t12-,14+,21+/m0/s1.
What are the key properties of (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine has a molecular weight of 344.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine is sourced from PubChem (CID 97107980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).