(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane

C14H29NO3S — CID 124735492

IUPAC(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
SMILESCOCC[C@H]1CCCCN(S(=O)(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H29NO3S/c1-14(2,3)12-19(16,17)15-9-6-5-7-13(11-15)8-10-18-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyNQMOITQVLGMGHJ-CYBMUJFWSA-N
MW291.46 g/mol
LogP2.50
Rot. Bonds5

About (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane

(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane (PubChem CID 124735492) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane.

Molecular Properties

Compound Name(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
PubChem CID124735492
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
SMILESCOCC[C@H]1CCCCN(S(=O)(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H29NO3S/c1-14(2,3)12-19(16,17)15-9-6-5-7-13(11-15)8-10-18-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyNQMOITQVLGMGHJ-CYBMUJFWSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
2-[1-(3-methoxypropylsulfonyl)piperidin-3-yl]ethanol
CID 63290285
1-[3-(2-methoxyethyl)piperidin-1-yl]sulfonyl-4-methylpiperazine
CID 131892932
N-[[1-(3-methoxypropylsulfonyl)piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 63879116
1-[3-(2-methoxyethyl)azepan-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120856496
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
3-(2,2-dimethylpropyl)piperidine-1-sulfonyl iodide
CID 88983075
1-(3-chloropropylsulfonyl)-3-(methoxymethyl)piperidine
CID 106588259
3-(methoxymethyl)-1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 106587601
3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
CID 104937121
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 124890547

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane?
The IUPAC name of (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane (CID 124735492) is (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane.
What is the SMILES notation for (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane?
The canonical SMILES for (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane is COCC[C@H]1CCCCN(S(=O)(=O)CC(C)(C)C)C1.
What is the InChIKey of (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane?
The InChIKey is NQMOITQVLGMGHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-14(2,3)12-19(16,17)15-9-6-5-7-13(11-15)8-10-18-4/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane?
(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane has a molecular weight of 291.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane is sourced from PubChem (CID 124735492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).