8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

C20H21NO3S — CID 140973128

IUPAC8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESCC1CC(=O)NC2CCc3cc(S(=O)(=O)c4ccccc4)ccc3C12
InChIInChI=1S/C20H21NO3S/c1-13-11-19(22)21-18-10-7-14-12-16(8-9-17(14)20(13)18)25(23,24)15-5-3-2-4-6-15/h2-6,8-9,12-13,18,20H,7,10-11H2,1H3,(H,21,22)
InChIKeyKRYMNRVBFIQYOT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.07
Rot. Bonds2

About 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one

8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (PubChem CID 140973128) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
PubChem CID140973128
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
SMILESCC1CC(=O)NC2CCc3cc(S(=O)(=O)c4ccccc4)ccc3C12
InChIInChI=1S/C20H21NO3S/c1-13-11-19(22)21-18-10-7-14-12-16(8-9-17(14)20(13)18)25(23,24)15-5-3-2-4-6-15/h2-6,8-9,12-13,18,20H,7,10-11H2,1H3,(H,21,22)
InChIKeyKRYMNRVBFIQYOT-UHFFFAOYSA-N
XLogP3.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one (CID 140973128) is 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is CC1CC(=O)NC2CCc3cc(S(=O)(=O)c4ccccc4)ccc3C12.
What is the InChIKey of 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is KRYMNRVBFIQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-11-19(22)21-18-10-7-14-12-16(8-9-17(14)20(13)18)25(23,24)15-5-3-2-4-6-15/h2-6,8-9,12-13,18,20H,7,10-11H2,1H3,(H,21,22).
What are the key properties of 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one?
8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 355.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 140973128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).