1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C21H25NO3S — CID 625844

IUPAC1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO=S(=O)(c1ccccc1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C21H25NO3S/c23-21(17-9-3-1-4-10-17)15-16-22(20-14-8-7-13-19(20)21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20,23H,7-8,13-16H2
InChIKeyZRTKHHRVJUZODF-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.53
Rot. Bonds3

About 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 625844) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID625844
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESO=S(=O)(c1ccccc1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C21H25NO3S/c23-21(17-9-3-1-4-10-17)15-16-22(20-14-8-7-13-19(20)21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20,23H,7-8,13-16H2
InChIKeyZRTKHHRVJUZODF-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70748138
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 128975592
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 555825
(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 6923245
4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
CID 54586108
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 56892819
3-[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 133138770
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 625844) is 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is O=S(=O)(c1ccccc1)N1CCC(O)(c2ccccc2)C2CCCCC21.
What is the InChIKey of 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is ZRTKHHRVJUZODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-21(17-9-3-1-4-10-17)15-16-22(20-14-8-7-13-19(20)21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20,23H,7-8,13-16H2.
What are the key properties of 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 371.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 625844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).