1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one

C11H21NO4S — CID 107406453

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(O)CCCN(C(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(14)5-3-7-12(8-6-11)10(13)4-9-17(2,15)16/h14H,3-9H2,1-2H3
InChIKeyQNUFOCDUSANVLX-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.18
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 107406453) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID107406453
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(O)CCCN(C(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(14)5-3-7-12(8-6-11)10(13)4-9-17(2,15)16/h14H,3-9H2,1-2H3
InChIKeyQNUFOCDUSANVLX-UHFFFAOYSA-N
XLogP0.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107406032
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
CID 95627824
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406310
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one (CID 107406453) is 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one is CC1(O)CCCN(C(=O)CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is QNUFOCDUSANVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(14)5-3-7-12(8-6-11)10(13)4-9-17(2,15)16/h14H,3-9H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 263.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 107406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).