N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide

C12H19ClN2O2S — CID 66089715

IUPACN-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
SMILESCC(CCCl)CNS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H19ClN2O2S/c1-11(2-6-13)10-15-18(16,17)9-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyMRDZEEVYBDIAOA-UHFFFAOYSA-N
MW290.82 g/mol
LogP1.81
Rot. Bonds8

About N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide

N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide (PubChem CID 66089715) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
PubChem CID66089715
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC NameN-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
SMILESCC(CCCl)CNS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H19ClN2O2S/c1-11(2-6-13)10-15-18(16,17)9-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyMRDZEEVYBDIAOA-UHFFFAOYSA-N
XLogP1.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.81
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-(4-amino-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 66089296
N-(2-ethylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 115613329
N-(3,3-difluoro-2-hydroxypropyl)-2-pyridin-4-ylethanesulfonamide
CID 113318779
N-(4-chloro-2-methylbutyl)propane-1-sulfonamide
CID 66089022
N-(5-hydroxy-4-methylpentyl)-2-pyridin-4-ylethanesulfonamide
CID 103858835
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
N-[2-(2-chloroethyl)pentyl]-2-phenylethanesulfonamide
CID 106118299
N-(2-aminoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60892089
N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60890941
N-[(E)-4-aminobut-2-enyl]-2-pyridin-4-ylethanesulfonamide
CID 113414890
N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide
CID 66089953
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide (CID 66089715) is N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide is CC(CCCl)CNS(=O)(=O)CCc1ccncc1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide?
The InChIKey is MRDZEEVYBDIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-11(2-6-13)10-15-18(16,17)9-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3.
What are the key properties of N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide?
N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide has a molecular weight of 290.82 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 66089715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).