N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide

C16H18F3N3O2S — CID 118732599

IUPACN-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-25(23,24)21-11-6-12-4-5-13(7-11)22(12)14-3-2-10(9-20)15(8-14)16(17,18)19/h2-3,8,11-13,21H,4-7H2,1H3/t12-,13-/m0/s1
InChIKeyQBTNXKMNCCEDGT-STQMWFEESA-N
MW373.40 g/mol
LogP2.63
Rot. Bonds3

About N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide

N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide (PubChem CID 118732599) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
PubChem CID118732599
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-25(23,24)21-11-6-12-4-5-13(7-11)22(12)14-3-2-10(9-20)15(8-14)16(17,18)19/h2-3,8,11-13,21H,4-7H2,1H3/t12-,13-/m0/s1
InChIKeyQBTNXKMNCCEDGT-STQMWFEESA-N
XLogP2.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?
The IUPAC name of N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide (CID 118732599) is N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide is CS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?
The InChIKey is QBTNXKMNCCEDGT-STQMWFEESA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-25(23,24)21-11-6-12-4-5-13(7-11)22(12)14-3-2-10(9-20)15(8-14)16(17,18)19/h2-3,8,11-13,21H,4-7H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?
N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide has a molecular weight of 373.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-8-[4-cyano-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide is sourced from PubChem (CID 118732599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).