1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane

C16H32N4O3S — CID 42213960

IUPAC1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane
SMILESCN(C)S(=O)(=O)NC[C@H]1CCCN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C16H32N4O3S/c1-18(2)24(22,23)17-12-15-8-7-11-20(13-15)16(21)14-19-9-5-3-4-6-10-19/h15,17H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyJIMHOQXMSUEPQG-OAHLLOKOSA-N
MW360.52 g/mol
LogP0.50
Rot. Bonds6

About 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane

1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane (PubChem CID 42213960) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane.

Molecular Properties

Compound Name1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane
PubChem CID42213960
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC Name1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane
SMILESCN(C)S(=O)(=O)NC[C@H]1CCCN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C16H32N4O3S/c1-18(2)24(22,23)17-12-15-8-7-11-20(13-15)16(21)14-19-9-5-3-4-6-10-19/h15,17H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyJIMHOQXMSUEPQG-OAHLLOKOSA-N
XLogP0.50
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 16599118
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 16599119
N-[3-(azepan-1-yl)propyl]-1-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 17645813
N-[2-(azepan-1-yl)ethyl]-1-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 17646951
1-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 20911298
N-tert-butyl-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 30668345
N-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 33097709
2-[4-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 40061285
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide
CID 41312029
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-ethylacetamide
CID 41312033
1-[2-[(3R)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane
CID 42213956
1-(1,4-Diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 43145068

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane?
The IUPAC name of 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane (CID 42213960) is 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane.
What is the SMILES notation for 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane?
The canonical SMILES for 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane is CN(C)S(=O)(=O)NC[C@H]1CCCN(C(=O)CN2CCCCCC2)C1.
What is the InChIKey of 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane?
The InChIKey is JIMHOQXMSUEPQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-18(2)24(22,23)17-12-15-8-7-11-20(13-15)16(21)14-19-9-5-3-4-6-10-19/h15,17H,3-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane?
1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane has a molecular weight of 360.52 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane is sourced from PubChem (CID 42213960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).