4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide

C16H29N5O3S — CID 55598111

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H29N5O3S/c1-18(8-6-7-17)25(23,24)21-13-11-19(12-14-21)15-16(22)20-9-4-2-3-5-10-20/h2-6,8-15H2,1H3
InChIKeyUAFVNTVOCURKMG-UHFFFAOYSA-N
MW371.51 g/mol
LogP0.10
Rot. Bonds6

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide (PubChem CID 55598111) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
PubChem CID55598111
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H29N5O3S/c1-18(8-6-7-17)25(23,24)21-13-11-19(12-14-21)15-16(22)20-9-4-2-3-5-10-20/h2-6,8-15H2,1H3
InChIKeyUAFVNTVOCURKMG-UHFFFAOYSA-N
XLogP0.10
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 53613614
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
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]ethanone
CID 51074982
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]-N-(2-cyanoethyl)-N-methylacetamide
CID 55432209
2-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55486209
N,N-diethyl-4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-sulfonamide
CID 55528822
N-(2-cyanoethyl)-N-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-sulfonamide
CID 55598183
2-[4-[2-cyanoethyl(methyl)sulfamoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55598815
N-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55607667

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide (CID 55598111) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide?
The InChIKey is UAFVNTVOCURKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S/c1-18(8-6-7-17)25(23,24)21-13-11-19(12-14-21)15-16(22)20-9-4-2-3-5-10-20/h2-6,8-15H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide has a molecular weight of 371.51 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 55598111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).