[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone

C21H30N2O4S — CID 8803000

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O4S/c1-16-8-9-18(28(25,26)22-11-13-27-14-12-22)15-19(16)21(24)23-10-4-6-17-5-2-3-7-20(17)23/h8-9,15,17,20H,2-7,10-14H2,1H3/t17-,20-/m0/s1
InChIKeyJKQYWFYXZBMBEO-PXNSSMCTSA-N
MW406.55 g/mol
LogP2.81
Rot. Bonds3

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 8803000) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID8803000
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H30N2O4S/c1-16-8-9-18(28(25,26)22-11-13-27-14-12-22)15-19(16)21(24)23-10-4-6-17-5-2-3-7-20(17)23/h8-9,15,17,20H,2-7,10-14H2,1H3/t17-,20-/m0/s1
InChIKeyJKQYWFYXZBMBEO-PXNSSMCTSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8802995
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
(2-cyclohexylpyrrolidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 60534827
(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 41273099
(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 27445751
(2,6-dimethylmorpholin-4-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 24982968
4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)morpholine-3-carboxylic acid
CID 119216310
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
(5-bromo-2-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 65309174
N,2-dimethyl-N-(4-methylcyclohexyl)-5-morpholin-4-ylsulfonylbenzamide
CID 32915727
N-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55573535
2-methyl-N-(4-methylcyclohexyl)-5-morpholin-4-ylsulfonylbenzamide
CID 2675099

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone (CID 8803000) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is JKQYWFYXZBMBEO-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-16-8-9-18(28(25,26)22-11-13-27-14-12-22)15-19(16)21(24)23-10-4-6-17-5-2-3-7-20(17)23/h8-9,15,17,20H,2-7,10-14H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 406.55 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 8803000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).