N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide

C13H15Cl2FN2O2S — CID 103088907

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17-18H,1-2,5-6H2
InChIKeyRKDCGAHGXUZOCK-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.69
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103088907) has the molecular formula C13H15Cl2FN2O2S and a molecular weight of 353.25 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103088907
Molecular FormulaC13H15Cl2FN2O2S
Molecular Weight353.25 g/mol
Exact Mass352.02
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17-18H,1-2,5-6H2
InChIKeyRKDCGAHGXUZOCK-UHFFFAOYSA-N
XLogP2.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N1-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,4,5-trichlorobenzene-1-sulfonamide
CID 2802667
2,4-dichloro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 155546093
2,6-dichloro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 124435348
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-chloro-4-fluorobenzenesulfonamide
CID 45891509
8-(3-Chloro-2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 132166609
8-(3-Chloro-4-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 132166685
1-(2-Chloro-4-fluorophenyl)sulfonylpiperidin-4-amine
CID 43556376
1-(4-Chloro-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 43556382
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-chloro-4-fluorobenzenesulfonamide
CID 43597325
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 43597439
2-chloro-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 43603261
3-chloro-2-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 43603338

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103088907) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide is O=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is RKDCGAHGXUZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17-18H,1-2,5-6H2.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 353.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103088907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).