N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide

C17H22FN3O4S — CID 118790040

IUPACN-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C2
InChIInChI=1S/C17H22FN3O4S/c1-19-15-7-6-12(17(19)23)9-20(10-15)16(22)11-21(26(2,24)25)14-5-3-4-13(18)8-14/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyPRTDSLYZMQDSDT-DOMZBBRYSA-N
MW383.45 g/mol
LogP0.67
Rot. Bonds4

About N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide

N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 118790040) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide
PubChem CID118790040
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC NameN-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C2
InChIInChI=1S/C17H22FN3O4S/c1-19-15-7-6-12(17(19)23)9-20(10-15)16(22)11-21(26(2,24)25)14-5-3-4-13(18)8-14/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyPRTDSLYZMQDSDT-DOMZBBRYSA-N
XLogP0.67
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide (CID 118790040) is N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C2.
What is the InChIKey of N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is PRTDSLYZMQDSDT-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-19-15-7-6-12(17(19)23)9-20(10-15)16(22)11-21(26(2,24)25)14-5-3-4-13(18)8-14/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide?
N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 383.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 118790040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).