N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide

C22H30F3NO3S — CID 170691392

IUPACN-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCCCC(F)(F)F)Cc1ccccc1)C(=O)C2
InChIInChI=1S/C22H30F3NO3S/c1-20(2)18-10-12-21(20,19(27)14-18)16-30(28,29)26(13-7-6-11-22(23,24)25)15-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
InChIKeyKQXUVRMKRDULBZ-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.95
Rot. Bonds9

About N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide

N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide (PubChem CID 170691392) has the molecular formula C22H30F3NO3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide
PubChem CID170691392
Molecular FormulaC22H30F3NO3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCCCC(F)(F)F)Cc1ccccc1)C(=O)C2
InChIInChI=1S/C22H30F3NO3S/c1-20(2)18-10-12-21(20,19(27)14-18)16-30(28,29)26(13-7-6-11-22(23,24)25)15-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
InChIKeyKQXUVRMKRDULBZ-UHFFFAOYSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The IUPAC name of N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide (CID 170691392) is N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide.
What is the SMILES notation for N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The canonical SMILES for N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)N(CCCCC(F)(F)F)Cc1ccccc1)C(=O)C2.
What is the InChIKey of N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The InChIKey is KQXUVRMKRDULBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO3S/c1-20(2)18-10-12-21(20,19(27)14-18)16-30(28,29)26(13-7-6-11-22(23,24)25)15-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3.
What are the key properties of N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide?
N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(5,5,5-trifluoropentyl)methanesulfonamide is sourced from PubChem (CID 170691392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).