N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C16H20F3NO2S — CID 2548756

IUPACN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H20F3NO2S/c1-10(15-8-11-5-6-12(15)7-11)20-23(21,22)14-4-2-3-13(9-14)16(17,18)19/h2-4,9-12,15,20H,5-8H2,1H3/t10-,11+,12-,15+/m0/s1
InChIKeyAKCCVQVHZHCDFG-OZTPJHRESA-N
MW347.40 g/mol
LogP3.81
Rot. Bonds4

About N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2548756) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2548756
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC NameN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H20F3NO2S/c1-10(15-8-11-5-6-12(15)7-11)20-23(21,22)14-4-2-3-13(9-14)16(17,18)19/h2-4,9-12,15,20H,5-8H2,1H3/t10-,11+,12-,15+/m0/s1
InChIKeyAKCCVQVHZHCDFG-OZTPJHRESA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2548756) is N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AKCCVQVHZHCDFG-OZTPJHRESA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-10(15-8-11-5-6-12(15)7-11)20-23(21,22)14-4-2-3-13(9-14)16(17,18)19/h2-4,9-12,15,20H,5-8H2,1H3/t10-,11+,12-,15+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 347.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2548756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).