5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide

C12H16Br2N2O2S — CID 114297590

IUPAC5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1Br)c1cncc(Br)c1
InChIInChI=1S/C12H16Br2N2O2S/c13-10-5-11(8-15-7-10)19(17,18)16-6-9-3-1-2-4-12(9)14/h5,7-9,12,16H,1-4,6H2
InChIKeyMALHEIBMKMHVLS-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.08
Rot. Bonds4

About 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide

5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide (PubChem CID 114297590) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide
PubChem CID114297590
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1Br)c1cncc(Br)c1
InChIInChI=1S/C12H16Br2N2O2S/c13-10-5-11(8-15-7-10)19(17,18)16-6-9-3-1-2-4-12(9)14/h5,7-9,12,16H,1-4,6H2
InChIKeyMALHEIBMKMHVLS-UHFFFAOYSA-N
XLogP3.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.08
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

2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
N-(2-amino-2-cyclopropylethyl)-5-bromopyridine-3-sulfonamide;hydrochloride
CID 120582741
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 113271773
5-bromo-N-(2-ethylsulfanylcyclopentyl)pyridine-3-sulfonamide
CID 113249327
N-[(2-bromocyclohexyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 114297585
5-bromo-N-methylpyridine-3-sulfonamide
CID 46738979
5-bromo-N-(3,3-dimethylbutyl)pyridine-3-sulfonamide
CID 115596600
5-bromo-N-[2-(ethylamino)ethyl]pyridine-3-sulfonamide
CID 62665108
5-bromo-N-(4-chlorobutyl)pyridine-3-sulfonamide
CID 106846555
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 113313388
3-[(5-bromo-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042579

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide (CID 114297590) is 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide is O=S(=O)(NCC1CCCCC1Br)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide?
The InChIKey is MALHEIBMKMHVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c13-10-5-11(8-15-7-10)19(17,18)16-6-9-3-1-2-4-12(9)14/h5,7-9,12,16H,1-4,6H2.
What are the key properties of 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide?
5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide has a molecular weight of 412.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 114297590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).