N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide

C13H27N3O3S — CID 86842598

IUPACN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1CCN(CCCNS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-13(2,3)12(17)16-10-8-15(9-11-16)7-5-6-14-20(4,18)19/h14H,5-11H2,1-4H3
InChIKeySXYHJVQUXSPPCC-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.12
Rot. Bonds5

About N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide

N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide (PubChem CID 86842598) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide
PubChem CID86842598
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC NameN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1CCN(CCCNS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-13(2,3)12(17)16-10-8-15(9-11-16)7-5-6-14-20(4,18)19/h14H,5-11H2,1-4H3
InChIKeySXYHJVQUXSPPCC-UHFFFAOYSA-N
XLogP0.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86842577
1-[4-(3-methoxypropyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113073330
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
N-[3-(4-propan-2-ylpiperidin-1-yl)propyl]methanesulfonamide
CID 59542595
3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propanamide
CID 175918090
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3360236
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 158455362
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
N-[3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
CID 75462883
4-(5-aminopentylsulfamoyl)-N-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]benzamide
CID 20604018
N-[2-[2-(4-methylpiperazin-1-yl)ethylamino]ethyl]methanesulfonamide
CID 82888935

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide (CID 86842598) is N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide is CC(C)(C)C(=O)N1CCN(CCCNS(C)(=O)=O)CC1.
What is the InChIKey of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide?
The InChIKey is SXYHJVQUXSPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-13(2,3)12(17)16-10-8-15(9-11-16)7-5-6-14-20(4,18)19/h14H,5-11H2,1-4H3.
What are the key properties of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide?
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 86842598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).