2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide

C12H26ClN3O2S — CID 107651672

IUPAC2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)CCCl)N1CCN(C)CC1
InChIInChI=1S/C12H26ClN3O2S/c1-11(2)12(10-14-19(17,18)9-4-13)16-7-5-15(3)6-8-16/h11-12,14H,4-10H2,1-3H3
InChIKeyDXDCRUNJLBOEOH-UHFFFAOYSA-N
MW311.88 g/mol
LogP0.42
Rot. Bonds7

About 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide

2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide (PubChem CID 107651672) has the molecular formula C12H26ClN3O2S and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
PubChem CID107651672
Molecular FormulaC12H26ClN3O2S
Molecular Weight311.88 g/mol
Exact Mass311.14
IUPAC Name2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)CCCl)N1CCN(C)CC1
InChIInChI=1S/C12H26ClN3O2S/c1-11(2)12(10-14-19(17,18)9-4-13)16-7-5-15(3)6-8-16/h11-12,14H,4-10H2,1-3H3
InChIKeyDXDCRUNJLBOEOH-UHFFFAOYSA-N
XLogP0.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
CID 83092438
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
CID 61240639
N-(3-methyl-2-pyrrolidin-1-ylbutyl)butane-1-sulfonamide
CID 110403035
4-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 55204260
N-(3-methyl-2-piperidin-1-ylbutyl)butane-1-sulfonamide
CID 110402901
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115900724
5-chloro-1,3-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
CID 60531245
3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
5-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-2-sulfonamide
CID 56685915
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
2,5-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-3-sulfonamide
CID 78878039
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide (CID 107651672) is 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide is CC(C)C(CNS(=O)(=O)CCCl)N1CCN(C)CC1.
What is the InChIKey of 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide?
The InChIKey is DXDCRUNJLBOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN3O2S/c1-11(2)12(10-14-19(17,18)9-4-13)16-7-5-15(3)6-8-16/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide?
2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide has a molecular weight of 311.88 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide is sourced from PubChem (CID 107651672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).