2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline

C15H21ClN2O2S — CID 102725258

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H21ClN2O2S/c16-12-7-8-15(13(17)10-12)21(19,20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,17H2/t11-,14-/m1/s1
InChIKeyNJCNXYVMUOKUKK-BXUZGUMPSA-N
MW328.87 g/mol
LogP3.27
Rot. Bonds2

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline (PubChem CID 102725258) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
PubChem CID102725258
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H21ClN2O2S/c16-12-7-8-15(13(17)10-12)21(19,20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,17H2/t11-,14-/m1/s1
InChIKeyNJCNXYVMUOKUKK-BXUZGUMPSA-N
XLogP3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051660
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline (CID 102725258) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline is Nc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline?
The InChIKey is NJCNXYVMUOKUKK-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-12-7-8-15(13(17)10-12)21(19,20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,17H2/t11-,14-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline has a molecular weight of 328.87 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline is sourced from PubChem (CID 102725258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).