1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol

C12H25NO3S — CID 114338663

IUPAC1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-11(14)10-12-6-4-3-5-7-13(12)8-9-17(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyORCKSAWXAXXKDE-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.05
Rot. Bonds5

About 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol

1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol (PubChem CID 114338663) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol
PubChem CID114338663
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-11(14)10-12-6-4-3-5-7-13(12)8-9-17(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyORCKSAWXAXXKDE-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
1-[1-[2-(dimethylamino)ethyl]azepan-2-yl]propan-2-ol
CID 114338880
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
1-(1-ethylpiperidin-2-yl)propan-2-ol
CID 21153789
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
4-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylbutan-2-ol
CID 114338264
3-[2-(2-hydroxypropyl)piperidin-1-yl]-N,N-dimethylpropanamide
CID 114337979
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
2-[2-(2-hydroxypropyl)azepan-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 114338856
1-[1-(cyclobutylmethyl)azepan-2-yl]propan-2-ol
CID 114338898

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol (CID 114338663) is 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CCS(C)(=O)=O.
What is the InChIKey of 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol?
The InChIKey is ORCKSAWXAXXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(14)10-12-6-4-3-5-7-13(12)8-9-17(2,15)16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol?
1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol has a molecular weight of 263.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylethyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).