4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C14H22BrN3O2S — CID 65481400

IUPAC4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-17-8-10-18(11-9-17)7-6-16-21(19,20)14-4-2-13(12-15)3-5-14/h2-5,16H,6-12H2,1H3
InChIKeyAFFGHLAYXRVIIW-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.11
Rot. Bonds6

About 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 65481400) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID65481400
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-17-8-10-18(11-9-17)7-6-16-21(19,20)14-4-2-13(12-15)3-5-14/h2-5,16H,6-12H2,1H3
InChIKeyAFFGHLAYXRVIIW-UHFFFAOYSA-N
XLogP1.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.11
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

N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924583
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
4-(2-bromoethyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110316594
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 47812603
3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924809
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082
5-[2-(4-methylpiperazin-1-yl)ethylsulfamoyl]furan-2-carboxylic acid
CID 60924480
4-(hydroxymethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327319

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 65481400) is 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN(CCNS(=O)(=O)c2ccc(CBr)cc2)CC1.
What is the InChIKey of 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is AFFGHLAYXRVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-17-8-10-18(11-9-17)7-6-16-21(19,20)14-4-2-13(12-15)3-5-14/h2-5,16H,6-12H2,1H3.
What are the key properties of 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 65481400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).