(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one

C17H21NO3S — CID 11404402

IUPAC(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H]4C(=O)[C@@H](C)[C@H](C2)[C@H]34)cc1
InChIInChI=1S/C17H21NO3S/c1-10-3-5-13(6-4-10)22(20,21)18-8-12-7-14-16(12)15(9-18)11(2)17(14)19/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-,14-,15-,16+/m0/s1
InChIKeyBHGXJANFYAHBPO-YERCRUGSSA-N
MW319.43 g/mol
LogP2.09
Rot. Bonds2

About (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one

(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one (PubChem CID 11404402) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one.

Molecular Properties

Compound Name(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
PubChem CID11404402
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H]4C(=O)[C@@H](C)[C@H](C2)[C@H]34)cc1
InChIInChI=1S/C17H21NO3S/c1-10-3-5-13(6-4-10)22(20,21)18-8-12-7-14-16(12)15(9-18)11(2)17(14)19/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-,14-,15-,16+/m0/s1
InChIKeyBHGXJANFYAHBPO-YERCRUGSSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2R,5R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]cyclohexan-1-one
CID 42627936
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
1-[1-(4-Methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 20644460
1-[4-Fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 58190449
(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
CID 11256529
(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 11383510

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one?
The IUPAC name of (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one (CID 11404402) is (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one.
What is the SMILES notation for (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one?
The canonical SMILES for (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H]4C(=O)[C@@H](C)[C@H](C2)[C@H]34)cc1.
What is the InChIKey of (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one?
The InChIKey is BHGXJANFYAHBPO-YERCRUGSSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-10-3-5-13(6-4-10)22(20,21)18-8-12-7-14-16(12)15(9-18)11(2)17(14)19/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-,14-,15-,16+/m0/s1.
What are the key properties of (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one?
(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one is sourced from PubChem (CID 11404402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).