4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

C14H15BrN2O2S — CID 23112086

IUPAC4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(CCBr)cc1
InChIInChI=1S/C14H15BrN2O2S/c15-8-7-12-3-5-14(6-4-12)20(18,19)17-11-13-2-1-9-16-10-13/h1-6,9-10,17H,7-8,11H2
InChIKeyPLKATJGYQQSDFM-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.50
Rot. Bonds6

About 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 23112086) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID23112086
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(CCBr)cc1
InChIInChI=1S/C14H15BrN2O2S/c15-8-7-12-3-5-14(6-4-12)20(18,19)17-11-13-2-1-9-16-10-13/h1-6,9-10,17H,7-8,11H2
InChIKeyPLKATJGYQQSDFM-UHFFFAOYSA-N
XLogP2.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
N-(2-phenylethyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060926
N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbenzenesulfonamide
CID 141000174
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
CID 3769450
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
N-propan-2-yl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109058145
N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3691784
N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide
CID 174610191
N,N-dipropyl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060934
4-methoxy-3-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 741472
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 24672701

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 23112086) is 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1cccnc1)c1ccc(CCBr)cc1.
What is the InChIKey of 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is PLKATJGYQQSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-8-7-12-3-5-14(6-4-12)20(18,19)17-11-13-2-1-9-16-10-13/h1-6,9-10,17H,7-8,11H2.
What are the key properties of 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 355.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23112086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).