1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

C23H33ClN2O5S — CID 3409221

IUPAC1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H33ClN2O5S/c24-21-10-20(32(28,29)26-3-5-30-6-4-26)1-2-22(21)31-15-19(27)14-25-23-11-16-7-17(12-23)9-18(8-16)13-23/h1-2,10,16-19,25,27H,3-9,11-15H2
InChIKeyQCMZFCTUSGZVHX-UHFFFAOYSA-N
MW485.05 g/mol
LogP2.66
Rot. Bonds8

About 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (PubChem CID 3409221) has the molecular formula C23H33ClN2O5S and a molecular weight of 485.05 g/mol. Its IUPAC name is 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
PubChem CID3409221
Molecular FormulaC23H33ClN2O5S
Molecular Weight485.05 g/mol
Exact Mass484.18
IUPAC Name1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H33ClN2O5S/c24-21-10-20(32(28,29)26-3-5-30-6-4-26)1-2-22(21)31-15-19(27)14-25-23-11-16-7-17(12-23)9-18(8-16)13-23/h1-2,10,16-19,25,27H,3-9,11-15H2
InChIKeyQCMZFCTUSGZVHX-UHFFFAOYSA-N
XLogP2.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-(cyclopropylamino)propan-2-ol
CID 7440472
(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 2409096
(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387923
(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387924
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
4-[3-chloro-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 7111818
4-(3-chloro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758270
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2490622
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-1-(4-ethylpiperazin-1-yl)ethanone
CID 6493062
N-[(1R)-1-(1-adamantyl)propyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 51923318
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43873731

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (CID 3409221) is 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is O=S(=O)(c1ccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is QCMZFCTUSGZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O5S/c24-21-10-20(32(28,29)26-3-5-30-6-4-26)1-2-22(21)31-15-19(27)14-25-23-11-16-7-17(12-23)9-18(8-16)13-23/h1-2,10,16-19,25,27H,3-9,11-15H2.
What are the key properties of 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 485.05 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 3409221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).