N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide

C14H15BrN2O2S — CID 80673646

IUPACN-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H15BrN2O2S/c15-8-10-17(12-13-5-2-1-3-6-13)20(18,19)14-7-4-9-16-11-14/h1-7,9,11H,8,10,12H2
InChIKeyIACPRWWCDRRSED-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.67
Rot. Bonds6

About N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide

N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide (PubChem CID 80673646) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide
PubChem CID80673646
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H15BrN2O2S/c15-8-10-17(12-13-5-2-1-3-6-13)20(18,19)14-7-4-9-16-11-14/h1-7,9,11H,8,10,12H2
InChIKeyIACPRWWCDRRSED-UHFFFAOYSA-N
XLogP2.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-chloroethyl)pyridine-3-sulfonamide
CID 63396584
N-benzyl-N-[(2S)-2-hydroxy-2-methylbutyl]pyridine-3-sulfonamide
CID 99789218
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 141072849
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
N-benzyl-2-bromo-N-(2-bromoethyl)benzenesulfonamide
CID 80676433
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
2-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111340
3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167944542
2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111350
2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]-N-methyl-N-phenylacetamide
CID 42111354
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107483729

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide (CID 80673646) is N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide is O=S(=O)(c1cccnc1)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide?
The InChIKey is IACPRWWCDRRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-8-10-17(12-13-5-2-1-3-6-13)20(18,19)14-7-4-9-16-11-14/h1-7,9,11H,8,10,12H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide?
N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide has a molecular weight of 355.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 80673646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).