N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide

C21H27NO3S — CID 10883251

IUPACN-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide
SMILESCC1=C2CC[C@@H](C)[C@@]23CCC(=O)[C@H](C3)[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-13-4-7-16(8-5-13)26(24,25)22-20-15(3)18-9-6-14(2)21(18)11-10-19(23)17(20)12-21/h4-5,7-8,14,17,20,22H,6,9-12H2,1-3H3/t14-,17+,20-,21+/m1/s1
InChIKeyHLYPHHDKBKSWPH-GCVJAVPDSA-N
MW373.52 g/mol
LogP3.76
Rot. Bonds3

About N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide

N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide (PubChem CID 10883251) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide
PubChem CID10883251
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide
SMILESCC1=C2CC[C@@H](C)[C@@]23CCC(=O)[C@H](C3)[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-13-4-7-16(8-5-13)26(24,25)22-20-15(3)18-9-6-14(2)21(18)11-10-19(23)17(20)12-21/h4-5,7-8,14,17,20,22H,6,9-12H2,1-3H3/t14-,17+,20-,21+/m1/s1
InChIKeyHLYPHHDKBKSWPH-GCVJAVPDSA-N
XLogP3.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-(1,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-7-yl)-ethyl]-4-methyl-benzenesulfonamide
CID 16681770
4-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 53320228
4-[2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 53326762
N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276
N-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]benzenesulfonamide
CID 57521798
N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
CID 16758581
4-methyl-N-[(2-oxocyclohexyl)methyl]benzenesulfonamide
CID 364915
4-methyl-N-[(5-oxocyclopenten-1-yl)-phenylmethyl]benzenesulfonamide
CID 101129278
Tosyl-l-phenylalanylmethylketone
CID 129674522
4-methyl-N-(3-oxo-1-phenylbutyl)benzenesulfonamide
CID 10591582
4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide
CID 10687961
4-methyl-N-[(5S,10S)-4-oxospiro[4.5]decan-10-yl]benzenesulfonamide
CID 11290207

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide (CID 10883251) is N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide is CC1=C2CC[C@@H](C)[C@@]23CCC(=O)[C@H](C3)[C@@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide?
The InChIKey is HLYPHHDKBKSWPH-GCVJAVPDSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-13-4-7-16(8-5-13)26(24,25)22-20-15(3)18-9-6-14(2)21(18)11-10-19(23)17(20)12-21/h4-5,7-8,14,17,20,22H,6,9-12H2,1-3H3/t14-,17+,20-,21+/m1/s1.
What are the key properties of N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide?
N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).