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

C23H27NO3S — CID 51958382

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H27NO3S/c25-23(24-15-7-11-19-9-4-5-14-22(19)24)20-10-6-8-18(16-20)17-28(26,27)21-12-2-1-3-13-21/h1-3,6,8,10,12-13,16,19,22H,4-5,7,9,11,14-15,17H2/t19-,22-/m1/s1
InChIKeyUCGBKONXNKUVEN-DENIHFKCSA-N
MW397.54 g/mol
LogP4.46
Rot. Bonds4

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone (PubChem CID 51958382) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
PubChem CID51958382
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H27NO3S/c25-23(24-15-7-11-19-9-4-5-14-22(19)24)20-10-6-8-18(16-20)17-28(26,27)21-12-2-1-3-13-21/h1-3,6,8,10,12-13,16,19,22H,4-5,7,9,11,14-15,17H2/t19-,22-/m1/s1
InChIKeyUCGBKONXNKUVEN-DENIHFKCSA-N
XLogP4.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
(2-cyclohexylpyrrolidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 60534827
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
CID 82746772
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone (CID 51958382) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone is O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone?
The InChIKey is UCGBKONXNKUVEN-DENIHFKCSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-23(24-15-7-11-19-9-4-5-14-22(19)24)20-10-6-8-18(16-20)17-28(26,27)21-12-2-1-3-13-21/h1-3,6,8,10,12-13,16,19,22H,4-5,7,9,11,14-15,17H2/t19-,22-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone has a molecular weight of 397.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 51958382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).