N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide

C12H18Br2N2O2S — CID 114011018

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H18Br2N2O2S/c1-2-12(9-13,10-14)16-19(17,18)8-6-11-5-3-4-7-15-11/h3-5,7,16H,2,6,8-10H2,1H3
InChIKeyVBJOPTIRDZAQRJ-UHFFFAOYSA-N
MW414.16 g/mol
LogP2.48
Rot. Bonds8

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide (PubChem CID 114011018) has the molecular formula C12H18Br2N2O2S and a molecular weight of 414.16 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide
PubChem CID114011018
Molecular FormulaC12H18Br2N2O2S
Molecular Weight414.16 g/mol
Exact Mass411.95
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H18Br2N2O2S/c1-2-12(9-13,10-14)16-19(17,18)8-6-11-5-3-4-7-15-11/h3-5,7,16H,2,6,8-10H2,1H3
InChIKeyVBJOPTIRDZAQRJ-UHFFFAOYSA-N
XLogP2.48
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 52.48
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

N-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-pyridin-2-ylethanesulfonamide
CID 103844738
N-(3-amino-2,2-dimethylpropyl)-2-pyridin-2-ylethanesulfonamide
CID 115365959
N-(2-bromo-4-methylpentyl)-2-pyridin-2-ylethanesulfonamide
CID 107158232
N-(1-aminopentan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 61133014
N-(2-bromocyclopentyl)-2-pyridin-2-ylethanesulfonamide
CID 80662740
ethyl 2-(2-pyridin-2-ylethylsulfonylamino)acetate
CID 60863124
N-(3-aminopentyl)-2-pyridin-2-ylethanesulfonamide
CID 113498094
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
N-(2-azidoethyl)-2-pyridin-2-ylethanesulfonamide
CID 61343078
N-(3-amino-2,6-dimethylphenyl)-2-pyridin-2-ylethanesulfonamide
CID 60864548
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide (CID 114011018) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)CCc1ccccn1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The InChIKey is VBJOPTIRDZAQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O2S/c1-2-12(9-13,10-14)16-19(17,18)8-6-11-5-3-4-7-15-11/h3-5,7,16H,2,6,8-10H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide has a molecular weight of 414.16 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 114011018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).