N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide

C14H18ClFN2O2S — CID 120894149

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H18ClFN2O2S/c1-18(12-7-10-3-4-11(8-12)17-10)21(19,20)14-6-9(15)2-5-13(14)16/h2,5-6,10-12,17H,3-4,7-8H2,1H3
InChIKeyVMUYIDBBXBAZME-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.38
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 120894149) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide
PubChem CID120894149
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H18ClFN2O2S/c1-18(12-7-10-3-4-11(8-12)17-10)21(19,20)14-6-9(15)2-5-13(14)16/h2,5-6,10-12,17H,3-4,7-8H2,1H3
InChIKeyVMUYIDBBXBAZME-UHFFFAOYSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3,4-trifluoro-N-methylbenzenesulfonamide
CID 120712698
N-(8-azabicyclo[3.2.1]octan-3-yl)-N,2,5-trimethylbenzenesulfonamide
CID 61231449
2,5-difluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60545461
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82879416
2,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298034
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-N,4-dimethylthiophene-2-sulfonamide
CID 79989370
2-fluoro-N-methyl-N-piperidin-4-yl-5-(trifluoromethyl)benzenesulfonamide
CID 119966041
2-fluoro-N,5-dimethyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298118
4-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 134018860
2,4-dichloro-N-cyclohexyl-N-methylbenzenesulfonamide
CID 39116250
3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 120894180
2,5-dichloro-N-methyl-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118129

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide (CID 120894149) is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide is CN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is VMUYIDBBXBAZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c1-18(12-7-10-3-4-11(8-12)17-10)21(19,20)14-6-9(15)2-5-13(14)16/h2,5-6,10-12,17H,3-4,7-8H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 332.83 g/mol, XLogP of 2.38, 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)-5-chloro-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 120894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).