1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol

C21H26ClNO4S — CID 174158115

IUPAC1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1ccc(OCC(O)CNC[C@H](c2cccc(Cl)c2)C2CC2)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-14-18(24)12-23-13-21(15-5-6-15)16-3-2-4-17(22)11-16/h2-4,7-11,15,18,21,23-24H,5-6,12-14H2,1H3/t18?,21-/m0/s1
InChIKeyZSJLNNPFOFEOSH-ZYZRXSCRSA-N
MW423.96 g/mol
LogP3.27
Rot. Bonds10

About 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol

1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol (PubChem CID 174158115) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol
PubChem CID174158115
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1ccc(OCC(O)CNC[C@H](c2cccc(Cl)c2)C2CC2)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-14-18(24)12-23-13-21(15-5-6-15)16-3-2-4-17(22)11-16/h2-4,7-11,15,18,21,23-24H,5-6,12-14H2,1H3/t18?,21-/m0/s1
InChIKeyZSJLNNPFOFEOSH-ZYZRXSCRSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
1-chloro-3-[2-(4-methylsulfonylphenoxy)ethoxy]benzene
CID 51191187
1-(4-bromophenoxy)-3-[1-(3-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960458
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-(3-chlorophenoxy)-3-(1-methylsulfonylpropan-2-ylamino)propan-2-ol
CID 64643980
1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901406
[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
CID 140847451
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
1-[1-(3-chlorophenyl)ethylamino]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 138960435

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol (CID 174158115) is 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol is CS(=O)(=O)c1ccc(OCC(O)CNC[C@H](c2cccc(Cl)c2)C2CC2)cc1.
What is the InChIKey of 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is ZSJLNNPFOFEOSH-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-14-18(24)12-23-13-21(15-5-6-15)16-3-2-4-17(22)11-16/h2-4,7-11,15,18,21,23-24H,5-6,12-14H2,1H3/t18?,21-/m0/s1.
What are the key properties of 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 423.96 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 174158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).