1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol

C18H22ClNO5S — CID 22766037

IUPAC1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1ccc(OCC(O)CNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO5S/c1-26(22,23)18-8-6-17(7-9-18)25-13-15(21)12-20-10-11-24-16-4-2-14(19)3-5-16/h2-9,15,20-21H,10-13H2,1H3
InChIKeyIRDZGMLLHFISNO-UHFFFAOYSA-N
MW399.90 g/mol
LogP2.15
Rot. Bonds10

About 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol

1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol (PubChem CID 22766037) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
PubChem CID22766037
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCS(=O)(=O)c1ccc(OCC(O)CNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO5S/c1-26(22,23)18-8-6-17(7-9-18)25-13-15(21)12-20-10-11-24-16-4-2-14(19)3-5-16/h2-9,15,20-21H,10-13H2,1H3
InChIKeyIRDZGMLLHFISNO-UHFFFAOYSA-N
XLogP2.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766044
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-[[(2S)-2-(3-chlorophenyl)-2-cyclopropylethyl]amino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 174158115
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360
1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476465
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol (CID 22766037) is 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol is CS(=O)(=O)c1ccc(OCC(O)CNCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is IRDZGMLLHFISNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-26(22,23)18-8-6-17(7-9-18)25-13-15(21)12-20-10-11-24-16-4-2-14(19)3-5-16/h2-9,15,20-21H,10-13H2,1H3.
What are the key properties of 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol?
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 399.90 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 22766037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).