N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide

C16H32N4O3S — CID 86842577

IUPACN-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H32N4O3S/c1-24(22,23)17-7-6-8-18-11-13-19(14-12-18)15-16(21)20-9-4-2-3-5-10-20/h17H,2-15H2,1H3
InChIKeyXYOVZTBSIFLQTC-UHFFFAOYSA-N
MW360.52 g/mol
LogP-0.05
Rot. Bonds7

About N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide

N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide (PubChem CID 86842577) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
PubChem CID86842577
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC NameN-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H32N4O3S/c1-24(22,23)17-7-6-8-18-11-13-19(14-12-18)15-16(21)20-9-4-2-3-5-10-20/h17H,2-15H2,1H3
InChIKeyXYOVZTBSIFLQTC-UHFFFAOYSA-N
XLogP-0.05
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 47028347
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
N-[3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
CID 75462883
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide
CID 86842598
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide
CID 78890986
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 60645190
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729
2,3,4,5,6-pentamethyl-N-[3-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55440149

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide (CID 86842577) is N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCN1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide?
The InChIKey is XYOVZTBSIFLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-24(22,23)17-7-6-8-18-11-13-19(14-12-18)15-16(21)20-9-4-2-3-5-10-20/h17H,2-15H2,1H3.
What are the key properties of N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide?
N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide has a molecular weight of 360.52 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 86842577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).