1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

C17H26N2O3S — CID 110797784

IUPAC1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)16(20)18-10-7-11-19(13-12-18)23(21,22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyYBKCORRJGIGCAY-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 110797784) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
PubChem CID110797784
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)16(20)18-10-7-11-19(13-12-18)23(21,22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyYBKCORRJGIGCAY-UHFFFAOYSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 110810521
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
CID 78862372
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one (CID 110797784) is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YBKCORRJGIGCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)16(20)18-10-7-11-19(13-12-18)23(21,22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3.
What are the key properties of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).