2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide

C14H17Cl3N2O2S — CID 2802667

IUPAC2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
SMILESCN1C2CCC1CC(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C2
InChIInChI=1S/C14H17Cl3N2O2S/c1-19-9-2-3-10(19)5-8(4-9)18-22(20,21)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3
InChIKeyKWUDBXYHMNFFKY-UHFFFAOYSA-N
MW383.73 g/mol
LogP3.55
Rot. Bonds3

About 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide

2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide (PubChem CID 2802667) has the molecular formula C14H17Cl3N2O2S and a molecular weight of 383.73 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
PubChem CID2802667
Molecular FormulaC14H17Cl3N2O2S
Molecular Weight383.73 g/mol
Exact Mass382.01
IUPAC Name2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
SMILESCN1C2CCC1CC(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C2
InChIInChI=1S/C14H17Cl3N2O2S/c1-19-9-2-3-10(19)5-8(4-9)18-22(20,21)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3
InChIKeyKWUDBXYHMNFFKY-UHFFFAOYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4,5-Trichlorophenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6466850
2,4-dichloro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 155546093
2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 2804352
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,4,5-trichlorobenzenesulfonamide
CID 44420489
3,4-dichloro-N-(1-ethylpiperidin-3-yl)benzenesulfonamide
CID 5012494
2-Methyl-1-[(2,4,5-trichlorophenyl)sulfonyl]piperidine
CID 2806414
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088907
8-(2,4-Dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 103088911
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
CID 120712704
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,6-dichloro-4-fluoro-N-methylbenzenesulfonamide
CID 121703607
4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide
CID 2802668
3,4-dichloro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 4826424

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide (CID 2802667) is 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide is CN1C2CCC1CC(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C2.
What is the InChIKey of 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide?
The InChIKey is KWUDBXYHMNFFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O2S/c1-19-9-2-3-10(19)5-8(4-9)18-22(20,21)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3.
What are the key properties of 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide?
2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide has a molecular weight of 383.73 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzenesulfonamide is sourced from PubChem (CID 2802667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).