N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide

C28H40FNO3S — CID 139189763

IUPACN-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide
SMILESC#CC[C@H]([C@@H](F)CCCCCC)N(Cc1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C28H40FNO3S/c1-5-7-8-12-16-24(29)25(13-6-2)30(20-22-14-10-9-11-15-22)34(32,33)21-28-18-17-23(19-26(28)31)27(28,3)4/h2,9-11,14-15,23-25H,5,7-8,12-13,16-21H2,1,3-4H3/t23-,24+,25-,28-/m1/s1
InChIKeyULGWBJDVUHSUPU-KALPRAJFSA-N
MW489.70 g/mol
LogP5.91
Rot. Bonds13

About N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide

N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide (PubChem CID 139189763) has the molecular formula C28H40FNO3S and a molecular weight of 489.70 g/mol. Its IUPAC name is N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide
PubChem CID139189763
Molecular FormulaC28H40FNO3S
Molecular Weight489.70 g/mol
Exact Mass489.27
IUPAC NameN-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide
SMILESC#CC[C@H]([C@@H](F)CCCCCC)N(Cc1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C28H40FNO3S/c1-5-7-8-12-16-24(29)25(13-6-2)30(20-22-14-10-9-11-15-22)34(32,33)21-28-18-17-23(19-26(28)31)27(28,3)4/h2,9-11,14-15,23-25H,5,7-8,12-13,16-21H2,1,3-4H3/t23-,24+,25-,28-/m1/s1
InChIKeyULGWBJDVUHSUPU-KALPRAJFSA-N
XLogP5.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide?
The IUPAC name of N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide (CID 139189763) is N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide.
What is the SMILES notation for N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide?
The canonical SMILES for N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide is C#CC[C@H]([C@@H](F)CCCCCC)N(Cc1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide?
The InChIKey is ULGWBJDVUHSUPU-KALPRAJFSA-N. The full InChI is InChI=1S/C28H40FNO3S/c1-5-7-8-12-16-24(29)25(13-6-2)30(20-22-14-10-9-11-15-22)34(32,33)21-28-18-17-23(19-26(28)31)27(28,3)4/h2,9-11,14-15,23-25H,5,7-8,12-13,16-21H2,1,3-4H3/t23-,24+,25-,28-/m1/s1.
What are the key properties of N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide?
N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide has a molecular weight of 489.70 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(4R,5S)-5-fluoroundec-1-yn-4-yl]methanesulfonamide is sourced from PubChem (CID 139189763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).