N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide

C13H18BrClN2O2S2 — CID 80577585

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide
SMILESCCN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H18BrClN2O2S2/c1-2-17(10-5-8-3-4-9(6-10)16-8)21(18,19)12-7-11(15)13(14)20-12/h7-10,16H,2-6H2,1H3
InChIKeyFYTWSOCIIODJFA-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.46
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide (PubChem CID 80577585) has the molecular formula C13H18BrClN2O2S2 and a molecular weight of 413.79 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide
PubChem CID80577585
Molecular FormulaC13H18BrClN2O2S2
Molecular Weight413.79 g/mol
Exact Mass411.97
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide
SMILESCCN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H18BrClN2O2S2/c1-2-17(10-5-8-3-4-9(6-10)16-8)21(18,19)12-7-11(15)13(14)20-12/h7-10,16H,2-6H2,1H3
InChIKeyFYTWSOCIIODJFA-UHFFFAOYSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide with MolForge

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Related Compounds

5-bromo-4-chloro-N-cyclohexyl-N-ethylthiophene-2-sulfonamide
CID 80578771
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 61232487
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-N-propylthiophene-2-sulfonamide
CID 61230956
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-N,4-dimethylthiophene-2-sulfonamide
CID 79989370
N-benzyl-5-bromo-4-chloro-N-cyclopropylthiophene-2-sulfonamide
CID 80578200
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-1H-pyrazole-4-sulfonamide
CID 61230576
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102693564
5-bromo-4-chloro-N-methyl-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 80579973
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 80537937
5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
CID 80578653
5-bromo-4-chloro-N-(piperidin-3-ylmethyl)-N-propylthiophene-2-sulfonamide
CID 106631369
5-bromo-N-butyl-4-chloro-N-(pyrrolidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106609210

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide (CID 80577585) is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide is CCN(C1CC2CCC(C1)N2)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide?
The InChIKey is FYTWSOCIIODJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S2/c1-2-17(10-5-8-3-4-9(6-10)16-8)21(18,19)12-7-11(15)13(14)20-12/h7-10,16H,2-6H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide has a molecular weight of 413.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 80577585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).