N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

C20H19F3N2O4S — CID 87052876

IUPACN-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)29-16-6-4-5-13(10-16)19(26)25-12-14-9-15(25)11-18(14)24-30(27,28)17-7-2-1-3-8-17/h1-8,10,14-15,18,24H,9,11-12H2/t14-,15-,18-/m0/s1
InChIKeyANHXSFBXBPHELC-MPGHIAIKSA-N
MW440.44 g/mol
LogP3.17
Rot. Bonds5

About N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (PubChem CID 87052876) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
PubChem CID87052876
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC NameN-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)29-16-6-4-5-13(10-16)19(26)25-12-14-9-15(25)11-18(14)24-30(27,28)17-7-2-1-3-8-17/h1-8,10,14-15,18,24H,9,11-12H2/t14-,15-,18-/m0/s1
InChIKeyANHXSFBXBPHELC-MPGHIAIKSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (CID 87052876) is N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is O=C(c1cccc(OC(F)(F)F)c1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The InChIKey is ANHXSFBXBPHELC-MPGHIAIKSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c21-20(22,23)29-16-6-4-5-13(10-16)19(26)25-12-14-9-15(25)11-18(14)24-30(27,28)17-7-2-1-3-8-17/h1-8,10,14-15,18,24H,9,11-12H2/t14-,15-,18-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide has a molecular weight of 440.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is sourced from PubChem (CID 87052876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).