N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide

C13H21N3O2S — CID 2738601

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
SMILESCN1CCN(c2ccc(CNS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-7-9-16(10-8-15)13-5-3-12(4-6-13)11-14-19(2,17)18/h3-6,14H,7-11H2,1-2H3
InChIKeyIVIJAIUHZVGGAE-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.49
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide (PubChem CID 2738601) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
PubChem CID2738601
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
SMILESCN1CCN(c2ccc(CNS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-7-9-16(10-8-15)13-5-3-12(4-6-13)11-14-19(2,17)18/h3-6,14H,7-11H2,1-2H3
InChIKeyIVIJAIUHZVGGAE-UHFFFAOYSA-N
XLogP0.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide (CID 2738601) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide is CN1CCN(c2ccc(CNS(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is IVIJAIUHZVGGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-7-9-16(10-8-15)13-5-3-12(4-6-13)11-14-19(2,17)18/h3-6,14H,7-11H2,1-2H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 2738601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).