N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide

C22H25FN2O3S — CID 167641470

IUPACN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CC3CCC(C2)N3)c1F
InChIInChI=1S/C22H25FN2O3S/c1-14-9-16(15-5-3-2-4-6-15)10-20(22(14)23)21(26)13-24-29(27,28)19-11-17-7-8-18(12-19)25-17/h2-6,9-10,17-19,24-25H,7-8,11-13H2,1H3
InChIKeyRNCQITMVVCXQSR-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.19
Rot. Bonds6

About N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide

N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 167641470) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
PubChem CID167641470
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CC3CCC(C2)N3)c1F
InChIInChI=1S/C22H25FN2O3S/c1-14-9-16(15-5-3-2-4-6-15)10-20(22(14)23)21(26)13-24-29(27,28)19-11-17-7-8-18(12-19)25-17/h2-6,9-10,17-19,24-25H,7-8,11-13H2,1H3
InChIKeyRNCQITMVVCXQSR-UHFFFAOYSA-N
XLogP3.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (CID 167641470) is N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide is Cc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CC3CCC(C2)N3)c1F.
What is the InChIKey of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The InChIKey is RNCQITMVVCXQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-14-9-16(15-5-3-2-4-6-15)10-20(22(14)23)21(26)13-24-29(27,28)19-11-17-7-8-18(12-19)25-17/h2-6,9-10,17-19,24-25H,7-8,11-13H2,1H3.
What are the key properties of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 167641470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).