5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol

C15H23NO4S — CID 13192287

IUPAC5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol
SMILESCc1cccc(OC2CCN(S(C)(=O)=O)CCC2O)c1C
InChIInChI=1S/C15H23NO4S/c1-11-5-4-6-14(12(11)2)20-15-8-10-16(21(3,18)19)9-7-13(15)17/h4-6,13,15,17H,7-10H2,1-3H3
InChIKeyXPRXFNNXWPRLCB-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.47
Rot. Bonds3

About 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol

5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol (PubChem CID 13192287) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol.

Molecular Properties

Compound Name5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol
PubChem CID13192287
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol
SMILESCc1cccc(OC2CCN(S(C)(=O)=O)CCC2O)c1C
InChIInChI=1S/C15H23NO4S/c1-11-5-4-6-14(12(11)2)20-15-8-10-16(21(3,18)19)9-7-13(15)17/h4-6,13,15,17H,7-10H2,1-3H3
InChIKeyXPRXFNNXWPRLCB-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dimethylphenoxy)-1-methylazepan-4-ol
CID 20548921
4-(2,3-dimethylphenoxy)-3-hydroxypiperidine-1-carboxylic acid
CID 69056858
(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol
CID 22808307
(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid
CID 20843167
(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603261
but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol
CID 70544199
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
10-(2,3-dimethylphenoxy)cyclooctadecan-1-ol
CID 91093858
3-(2,3-dimethylphenoxy)-2-ethoxycyclobutan-1-ol
CID 113439879
N-(2,6-dimethylphenyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91906267
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol?
The IUPAC name of 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol (CID 13192287) is 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol.
What is the SMILES notation for 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol?
The canonical SMILES for 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol is Cc1cccc(OC2CCN(S(C)(=O)=O)CCC2O)c1C.
What is the InChIKey of 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol?
The InChIKey is XPRXFNNXWPRLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11-5-4-6-14(12(11)2)20-15-8-10-16(21(3,18)19)9-7-13(15)17/h4-6,13,15,17H,7-10H2,1-3H3.
What are the key properties of 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol?
5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol has a molecular weight of 313.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol is sourced from PubChem (CID 13192287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).