1-(1-benzylsulfonylazepan-2-yl)propan-2-one

C16H23NO3S — CID 79541444

IUPAC1-(1-benzylsulfonylazepan-2-yl)propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3
InChIKeyHUFFMRMOJHUKND-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.74
Rot. Bonds5

About 1-(1-benzylsulfonylazepan-2-yl)propan-2-one

1-(1-benzylsulfonylazepan-2-yl)propan-2-one (PubChem CID 79541444) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(1-benzylsulfonylazepan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-benzylsulfonylazepan-2-yl)propan-2-one
PubChem CID79541444
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(1-benzylsulfonylazepan-2-yl)propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3
InChIKeyHUFFMRMOJHUKND-UHFFFAOYSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
1-benzylsulfonylazepan-2-amine
CID 64560148
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonyl-2-decylpyrrolidine
CID 59852625
[1-[[4-(aminomethyl)phenyl]methylsulfonyl]piperidin-2-yl]methanol
CID 43579017
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
6-(1-benzylsulfonylpyrrolidin-2-yl)-N-ethylhexanamide
CID 20718946
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
1-(1-benzylsulfonylpiperidin-2-yl)-N-methylethanamine
CID 63854206

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylazepan-2-yl)propan-2-one?
The IUPAC name of 1-(1-benzylsulfonylazepan-2-yl)propan-2-one (CID 79541444) is 1-(1-benzylsulfonylazepan-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-benzylsulfonylazepan-2-yl)propan-2-one?
The canonical SMILES for 1-(1-benzylsulfonylazepan-2-yl)propan-2-one is CC(=O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(1-benzylsulfonylazepan-2-yl)propan-2-one?
The InChIKey is HUFFMRMOJHUKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3.
What are the key properties of 1-(1-benzylsulfonylazepan-2-yl)propan-2-one?
1-(1-benzylsulfonylazepan-2-yl)propan-2-one has a molecular weight of 309.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylazepan-2-yl)propan-2-one is sourced from PubChem (CID 79541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).