N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide

C13H19BrN2O2S — CID 114297396

IUPACN-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NC1CCCCC1Br
InChIInChI=1S/C13H19BrN2O2S/c14-12-3-1-2-4-13(12)16-19(17,18)10-7-11-5-8-15-9-6-11/h5-6,8-9,12-13,16H,1-4,7,10H2
InChIKeyUBQKVKKGABUEQO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.25
Rot. Bonds5

About N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide

N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide (PubChem CID 114297396) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide
PubChem CID114297396
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NC1CCCCC1Br
InChIInChI=1S/C13H19BrN2O2S/c14-12-3-1-2-4-13(12)16-19(17,18)10-7-11-5-8-15-9-6-11/h5-6,8-9,12-13,16H,1-4,7,10H2
InChIKeyUBQKVKKGABUEQO-UHFFFAOYSA-N
XLogP2.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide (CID 114297396) is N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide is O=S(=O)(CCc1ccncc1)NC1CCCCC1Br.
What is the InChIKey of N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide?
The InChIKey is UBQKVKKGABUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-12-3-1-2-4-13(12)16-19(17,18)10-7-11-5-8-15-9-6-11/h5-6,8-9,12-13,16H,1-4,7,10H2.
What are the key properties of N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide?
N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 114297396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).