2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone

C26H31NO3S — CID 42627953

IUPAC2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
SMILESC[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN(C1CC(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C
InChIInChI=1S/C26H31NO3S/c1-17-8-12-22(13-9-17)31(29,30)27-16-23-20-10-11-21(14-20)26(23)18(2)24(27)15-25(28)19-6-4-3-5-7-19/h3-9,12-13,18,20-21,23-24,26H,10-11,14-16H2,1-2H3/t18-,20-,21+,23+,24?,26-/m0/s1
InChIKeySNOAMEVYSAFJAC-FRJAXPLQSA-N
MW437.60 g/mol
LogP5.60
Rot. Bonds5

About 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone

2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone (PubChem CID 42627953) has the molecular formula C26H31NO3S and a molecular weight of 437.60 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
PubChem CID42627953
Molecular FormulaC26H31NO3S
Molecular Weight437.60 g/mol
Exact Mass437.20
IUPAC Name2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
SMILESC[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN(C1CC(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C
InChIInChI=1S/C26H31NO3S/c1-17-8-12-22(13-9-17)31(29,30)27-16-23-20-10-11-21(14-20)26(23)18(2)24(27)15-25(28)19-6-4-3-5-7-19/h3-9,12-13,18,20-21,23-24,26H,10-11,14-16H2,1-2H3/t18-,20-,21+,23+,24?,26-/m0/s1
InChIKeySNOAMEVYSAFJAC-FRJAXPLQSA-N
XLogP5.60
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity760

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
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
2,7-Bis[(4-methylpiperidyl)sulfonyl]fluoren-9-one
CID 991357
F1345-0003
CID 981039
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
2,7-Bis[(3,5-dimethylpiperidin-1-yl)sulfonyl]fluoren-9-one
CID 3131230
(4R,4aS,9bR)-1-(benzenesulfonyl)-4-methyl-3,4,4a,9b-tetrahydro-2H-indeno[1,2-b]pyridin-5-one
CID 49840102
[1-(4-Methylbenzene-1-sulfonyl)piperidin-4-yl](phenyl)methanone
CID 52113939
[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 71658156
2-[1-(4-Methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone
CID 102289778

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone?
The IUPAC name of 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone (CID 42627953) is 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone?
The canonical SMILES for 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone is C[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN(C1CC(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C.
What is the InChIKey of 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone?
The InChIKey is SNOAMEVYSAFJAC-FRJAXPLQSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-17-8-12-22(13-9-17)31(29,30)27-16-23-20-10-11-21(14-20)26(23)18(2)24(27)15-25(28)19-6-4-3-5-7-19/h3-9,12-13,18,20-21,23-24,26H,10-11,14-16H2,1-2H3/t18-,20-,21+,23+,24?,26-/m0/s1.
What are the key properties of 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone?
2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone has a molecular weight of 437.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone is sourced from PubChem (CID 42627953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).