1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H17BrClNO2S2 — CID 80578541

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1cc(Cl)c(Br)s1)N1CCCC2CCCCC21
InChIInChI=1S/C13H17BrClNO2S2/c14-13-10(15)8-12(19-13)20(17,18)16-7-3-5-9-4-1-2-6-11(9)16/h8-9,11H,1-7H2
InChIKeyJIEIPKLHUVVYJS-UHFFFAOYSA-N
MW398.78 g/mol
LogP4.51
Rot. Bonds2

About 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 80578541) has the molecular formula C13H17BrClNO2S2 and a molecular weight of 398.78 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID80578541
Molecular FormulaC13H17BrClNO2S2
Molecular Weight398.78 g/mol
Exact Mass396.96
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1cc(Cl)c(Br)s1)N1CCCC2CCCCC21
InChIInChI=1S/C13H17BrClNO2S2/c14-13-10(15)8-12(19-13)20(17,18)16-7-3-5-9-4-1-2-6-11(9)16/h8-9,11H,1-7H2
InChIKeyJIEIPKLHUVVYJS-UHFFFAOYSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
CID 80578008
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
CID 80578871
[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681040
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 102725638

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 80578541) is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(c1cc(Cl)c(Br)s1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is JIEIPKLHUVVYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S2/c14-13-10(15)8-12(19-13)20(17,18)16-7-3-5-9-4-1-2-6-11(9)16/h8-9,11H,1-7H2.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 398.78 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 80578541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).