(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol

C17H20ClNO3S — CID 129396483

IUPAC(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol
SMILESO=[S@](CCNC[C@@H](O)COc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3S/c18-14-6-8-17(9-7-14)23(21)11-10-19-12-15(20)13-22-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-,23-/m1/s1
InChIKeyHTMNZNNFZCIVGO-IQMFZBJNSA-N
MW353.87 g/mol
LogP2.48
Rot. Bonds9

About (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol

(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol (PubChem CID 129396483) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol
PubChem CID129396483
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Name(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol
SMILESO=[S@](CCNC[C@@H](O)COc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3S/c18-14-6-8-17(9-7-14)23(21)11-10-19-12-15(20)13-22-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-,23-/m1/s1
InChIKeyHTMNZNNFZCIVGO-IQMFZBJNSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-(2-chlorophenyl)-N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]acetamide
CID 13030863
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
1-(4-chlorophenoxy)-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 60635632
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-phenoxyacetamide;oxalic acid
CID 13030874
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol (CID 129396483) is (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol is O=[S@](CCNC[C@@H](O)COc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is HTMNZNNFZCIVGO-IQMFZBJNSA-N. The full InChI is InChI=1S/C17H20ClNO3S/c18-14-6-8-17(9-7-14)23(21)11-10-19-12-15(20)13-22-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-,23-/m1/s1.
What are the key properties of (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol?
(2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 353.87 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(R)-(4-chlorophenyl)sulfinyl]ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 129396483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).