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

C14H17Cl2FN2O2S — CID 120712704

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC2CCC(C1)N2)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C14H17Cl2FN2O2S/c1-19(10-6-8-2-3-9(7-10)18-8)22(20,21)12-5-4-11(15)14(17)13(12)16/h4-5,8-10,18H,2-3,6-7H2,1H3
InChIKeyCNRGDZMXSPZOTL-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.04
Rot. Bonds3

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

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 120712704) has the molecular formula C14H17Cl2FN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
PubChem CID120712704
Molecular FormulaC14H17Cl2FN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.04
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC2CCC(C1)N2)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C14H17Cl2FN2O2S/c1-19(10-6-8-2-3-9(7-10)18-8)22(20,21)12-5-4-11(15)14(17)13(12)16/h4-5,8-10,18H,2-3,6-7H2,1H3
InChIKeyCNRGDZMXSPZOTL-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-fluorobenzenesulfonamide
CID 25549462
2-chloro-4-fluoro-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
CID 40000289
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-chloro-4-fluorobenzenesulfonamide
CID 45891509
(3S)-1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 124435271
N-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678925
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

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide (CID 120712704) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide is CN(C1CC2CCC(C1)N2)S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is CNRGDZMXSPZOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2O2S/c1-19(10-6-8-2-3-9(7-10)18-8)22(20,21)12-5-4-11(15)14(17)13(12)16/h4-5,8-10,18H,2-3,6-7H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 367.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 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-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 120712704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).