4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide

C23H27FN2O3S — CID 26314487

IUPAC4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C23H27FN2O3S/c1-22(2)12-19-13-23(3,14-22)15-26(19)30(28,29)20-6-4-5-18(11-20)25-21(27)16-7-9-17(24)10-8-16/h4-11,19H,12-15H2,1-3H3,(H,25,27)/t19-,23-/m1/s1
InChIKeyMOFOGQVQKGGFKB-AUSIDOKSSA-N
MW430.55 g/mol
LogP4.67
Rot. Bonds4

About 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide

4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide (PubChem CID 26314487) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide
PubChem CID26314487
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C23H27FN2O3S/c1-22(2)12-19-13-23(3,14-22)15-26(19)30(28,29)20-6-4-5-18(11-20)25-21(27)16-7-9-17(24)10-8-16/h4-11,19H,12-15H2,1-3H3,(H,25,27)/t19-,23-/m1/s1
InChIKeyMOFOGQVQKGGFKB-AUSIDOKSSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide with MolForge

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Related Compounds

N-[3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]cyclopropanecarboxamide
CID 98124870
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
N-butyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 98360480
N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24538423
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 2309408
N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 2309211
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide (CID 26314487) is 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide is CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1.
What is the InChIKey of 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide?
The InChIKey is MOFOGQVQKGGFKB-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-22(2)12-19-13-23(3,14-22)15-26(19)30(28,29)20-6-4-5-18(11-20)25-21(27)16-7-9-17(24)10-8-16/h4-11,19H,12-15H2,1-3H3,(H,25,27)/t19-,23-/m1/s1.
What are the key properties of 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide?
4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 26314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).