1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide

C11H24BrN3O2S — CID 83092438

IUPAC1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)CBr)N1CCN(C)CC1
InChIInChI=1S/C11H24BrN3O2S/c1-10(2)11(8-13-18(16,17)9-12)15-6-4-14(3)5-7-15/h10-11,13H,4-9H2,1-3H3
InChIKeyYBXWWZABWIMUGZ-UHFFFAOYSA-N
MW342.30 g/mol
LogP0.53
Rot. Bonds6

About 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide

1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide (PubChem CID 83092438) has the molecular formula C11H24BrN3O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
PubChem CID83092438
Molecular FormulaC11H24BrN3O2S
Molecular Weight342.30 g/mol
Exact Mass341.08
IUPAC Name1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)CBr)N1CCN(C)CC1
InChIInChI=1S/C11H24BrN3O2S/c1-10(2)11(8-13-18(16,17)9-12)15-6-4-14(3)5-7-15/h10-11,13H,4-9H2,1-3H3
InChIKeyYBXWWZABWIMUGZ-UHFFFAOYSA-N
XLogP0.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
CID 107651672
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
CID 61240639
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115900724
5-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-2-sulfonamide
CID 56685915
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189
2,5-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-3-sulfonamide
CID 78878039
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-5-sulfonamide
CID 102692383
5-chloro-1,3-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
CID 60531245
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanecarboxamide
CID 60763644
N-(3-methyl-2-pyrrolidin-1-ylbutyl)butane-1-sulfonamide
CID 110403035
3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
N-(3-methyl-2-piperidin-1-ylbutyl)butane-1-sulfonamide
CID 110402901

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide (CID 83092438) is 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide is CC(C)C(CNS(=O)(=O)CBr)N1CCN(C)CC1.
What is the InChIKey of 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide?
The InChIKey is YBXWWZABWIMUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BrN3O2S/c1-10(2)11(8-13-18(16,17)9-12)15-6-4-14(3)5-7-15/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide?
1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide is sourced from PubChem (CID 83092438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).