1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

C14H27NO4S — CID 79560520

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(O)CC1CCCCCN1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H27NO4S/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)14(2,3)20(4,18)19/h11-12,16H,5-10H2,1-4H3
InChIKeyXAWOSIOPPNXZMP-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.35
Rot. Bonds4

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 79560520) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID79560520
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(O)CC1CCCCCN1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H27NO4S/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)14(2,3)20(4,18)19/h11-12,16H,5-10H2,1-4H3
InChIKeyXAWOSIOPPNXZMP-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520556
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
N-ethyl-2-(2-hydroxypropyl)-N-methylazepane-1-carboxamide
CID 79559941
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
CID 79560929
N-cyclohexyl-2-(2-hydroxypropyl)azepane-1-carboxamide
CID 79560608
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 112603248
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
CID 114018464
cyclobutyl-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546457

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 79560520) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC(O)CC1CCCCCN1C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is XAWOSIOPPNXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)14(2,3)20(4,18)19/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 305.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 79560520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).