(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine

C15H23ClN2O3S — CID 124627015

IUPAC(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine
SMILESCOC[C@@H](NC[C@H]1CCN(S(C)(=O)=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O3S/c1-21-11-15(13-3-5-14(16)6-4-13)17-9-12-7-8-18(10-12)22(2,19)20/h3-6,12,15,17H,7-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyGCCNZYLFNMNRND-IUODEOHRSA-N
MW346.88 g/mol
LogP1.90
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine

(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine (PubChem CID 124627015) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine
PubChem CID124627015
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine
SMILESCOC[C@@H](NC[C@H]1CCN(S(C)(=O)=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O3S/c1-21-11-15(13-3-5-14(16)6-4-13)17-9-12-7-8-18(10-12)22(2,19)20/h3-6,12,15,17H,7-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyGCCNZYLFNMNRND-IUODEOHRSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine (CID 124627015) is (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine is COC[C@@H](NC[C@H]1CCN(S(C)(=O)=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is GCCNZYLFNMNRND-IUODEOHRSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-21-11-15(13-3-5-14(16)6-4-13)17-9-12-7-8-18(10-12)22(2,19)20/h3-6,12,15,17H,7-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine?
(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 346.88 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 124627015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).