2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C17H32N4O3S — CID 55486209

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C17H32N4O3S/c22-17(19-8-4-3-5-9-19)16-18-12-14-21(15-13-18)25(23,24)20-10-6-1-2-7-11-20/h1-16H2
InChIKeyJAFWBNBMERUNDB-UHFFFAOYSA-N
MW372.54 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 55486209) has the molecular formula C17H32N4O3S and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID55486209
Molecular FormulaC17H32N4O3S
Molecular Weight372.54 g/mol
Exact Mass372.22
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C17H32N4O3S/c22-17(19-8-4-3-5-9-19)16-18-12-14-21(15-13-18)25(23,24)20-10-6-1-2-7-11-20/h1-16H2
InChIKeyJAFWBNBMERUNDB-UHFFFAOYSA-N
XLogP0.74
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Oxo-2-piperidin-1-ylethyl)piperazine-1-sulfonamide
CID 45804139
1-(4-methylpiperazin-1-yl)-2-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 97803391
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dipropylacetamide
CID 52520382
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 52557139
2-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 55432147
1-[2-Oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]azepan-2-one
CID 55442010
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55486269
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55512249
4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 55598111
N-cyclohexyl-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methylpiperazine-1-sulfonamide
CID 55626336
4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide
CID 55627190
4-(2-oxo-2-piperidin-1-ylethyl)-N,N-dipropylpiperazine-1-sulfonamide
CID 55627259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 55486209) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is JAFWBNBMERUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S/c22-17(19-8-4-3-5-9-19)16-18-12-14-21(15-13-18)25(23,24)20-10-6-1-2-7-11-20/h1-16H2.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 372.54 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 55486209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).