1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone

C14H28N4O3S — CID 52557139

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C14H28N4O3S/c1-15(2)13-14(19)16-9-11-18(12-10-16)22(20,21)17-7-5-3-4-6-8-17/h3-13H2,1-2H3
InChIKeyRJYHFKAPPJPLPU-UHFFFAOYSA-N
MW332.47 g/mol
LogP-0.19
Rot. Bonds4

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 52557139) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID52557139
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C14H28N4O3S/c1-15(2)13-14(19)16-9-11-18(12-10-16)22(20,21)17-7-5-3-4-6-8-17/h3-13H2,1-2H3
InChIKeyRJYHFKAPPJPLPU-UHFFFAOYSA-N
XLogP-0.19
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Azepan-1-yl)-2-piperidin-1-ylethanone
CID 45794876
4-(Azepan-1-ylsulfonyl)piperazin-2-one
CID 16589539
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 16599118
2-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 17558919
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464600
2-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 34905324
2-(Azepan-1-yl)-1-piperidin-1-ylethanone
CID 39903845
(2S)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]propanamide
CID 41311699
(2R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]propanamide
CID 41311702
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide
CID 41312029
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-ethylacetamide
CID 41312033
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)azepane-1-sulfonamide
CID 43602806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone (CID 52557139) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is RJYHFKAPPJPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-15(2)13-14(19)16-9-11-18(12-10-16)22(20,21)17-7-5-3-4-6-8-17/h3-13H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 332.47 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 52557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).