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

C24H33NO3S — CID 42627936

IUPAC2-[(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
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2C2CCCCC2=O)cc1
InChIInChI=1S/C24H33NO3S/c1-15-7-11-19(12-8-15)29(27,28)25-14-21-17-9-10-18(13-17)23(21)16(2)24(25)20-5-3-4-6-22(20)26/h7-8,11-12,16-18,20-21,23-24H,3-6,9-10,13-14H2,1-2H3/t16-,17+,18-,20?,21-,23+,24-/m1/s1
InChIKeyFKSYPUAAFILRMY-TYUOCRBSSA-N
MW415.60 g/mol
LogP4.43
Rot. Bonds3

About 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

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 (PubChem CID 42627936) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID42627936
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name2-[(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
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2C2CCCCC2=O)cc1
InChIInChI=1S/C24H33NO3S/c1-15-7-11-19(12-8-15)29(27,28)25-14-21-17-9-10-18(13-17)23(21)16(2)24(25)20-5-3-4-6-22(20)26/h7-8,11-12,16-18,20-21,23-24H,3-6,9-10,13-14H2,1-2H3/t16-,17+,18-,20?,21-,23+,24-/m1/s1
InChIKeyFKSYPUAAFILRMY-TYUOCRBSSA-N
XLogP4.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2C2CCCCC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FKSYPUAAFILRMY-TYUOCRBSSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-15-7-11-19(12-8-15)29(27,28)25-14-21-17-9-10-18(13-17)23(21)16(2)24(25)20-5-3-4-6-22(20)26/h7-8,11-12,16-18,20-21,23-24H,3-6,9-10,13-14H2,1-2H3/t16-,17+,18-,20?,21-,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.60 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42627936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).