(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

C22H28N2O5S — CID 2331090

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1)N1CCOCC1
InChIInChI=1S/C22H28N2O5S/c25-20(16-23-10-9-18-3-1-2-4-19(18)15-23)17-29-21-5-7-22(8-6-21)30(26,27)24-11-13-28-14-12-24/h1-8,20,25H,9-17H2/t20-/m0/s1
InChIKeyHOOCPWROUKOPRU-FQEVSTJZSA-N
MW432.54 g/mol
LogP1.51
Rot. Bonds7

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (PubChem CID 2331090) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
PubChem CID2331090
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1)N1CCOCC1
InChIInChI=1S/C22H28N2O5S/c25-20(16-23-10-9-18-3-1-2-4-19(18)15-23)17-29-21-5-7-22(8-6-21)30(26,27)24-11-13-28-14-12-24/h1-8,20,25H,9-17H2/t20-/m0/s1
InChIKeyHOOCPWROUKOPRU-FQEVSTJZSA-N
XLogP1.51
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2999407
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
hydron;1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol;chloride
CID 2998562
(2R)-1-(4-morpholin-4-ylsulfonylphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 2331078
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (CID 2331090) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is O=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1)N1CCOCC1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is HOOCPWROUKOPRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O5S/c25-20(16-23-10-9-18-3-1-2-4-19(18)15-23)17-29-21-5-7-22(8-6-21)30(26,27)24-11-13-28-14-12-24/h1-8,20,25H,9-17H2/t20-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 432.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 2331090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).