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

C17H34N4O3S — CID 55627190

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H34N4O3S/c1-3-4-9-18(2)25(23,24)21-14-12-19(13-15-21)16-17(22)20-10-7-5-6-8-11-20/h3-16H2,1-2H3
InChIKeyCZNAPPWBPHHUTM-UHFFFAOYSA-N
MW374.55 g/mol
LogP0.98
Rot. Bonds7

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

4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide (PubChem CID 55627190) has the molecular formula C17H34N4O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide
PubChem CID55627190
Molecular FormulaC17H34N4O3S
Molecular Weight374.55 g/mol
Exact Mass374.24
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H34N4O3S/c1-3-4-9-18(2)25(23,24)21-14-12-19(13-15-21)16-17(22)20-10-7-5-6-8-11-20/h3-16H2,1-2H3
InChIKeyCZNAPPWBPHHUTM-UHFFFAOYSA-N
XLogP0.98
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 95337344
1-(Azepan-1-yl)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 8006898
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-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 33097709
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-[2-[(3S)-3-[(dimethylsulfamoylamino)methyl]piperidin-1-yl]-2-oxoethyl]azepane
CID 42213960
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)azepane-1-sulfonamide
CID 43602806
N'-{[1-(1-azepanylacetyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide
CID 45236962
1-(4-Piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 45806357

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide (CID 55627190) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide is CCCCN(C)S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide?
The InChIKey is CZNAPPWBPHHUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S/c1-3-4-9-18(2)25(23,24)21-14-12-19(13-15-21)16-17(22)20-10-7-5-6-8-11-20/h3-16H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide has a molecular weight of 374.55 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-butyl-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 55627190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).