4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C17H22NO4S- — CID 2310299

IUPAC4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-12(5-7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)/p-1/t13-,17-/m0/s1
InChIKeyHTLNNHARPMAHKG-GUYCJALGSA-M
MW336.43 g/mol
LogP1.64
Rot. Bonds3

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

4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 2310299) has the molecular formula C17H22NO4S- and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID2310299
Molecular FormulaC17H22NO4S-
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-12(5-7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)/p-1/t13-,17-/m0/s1
InChIKeyHTLNNHARPMAHKG-GUYCJALGSA-M
XLogP1.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone
CID 159150609
N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197
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
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191705
4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 23307053
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 2310299) is 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1.
What is the InChIKey of 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is HTLNNHARPMAHKG-GUYCJALGSA-M. The full InChI is InChI=1S/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-12(5-7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)/p-1/t13-,17-/m0/s1.
What are the key properties of 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate has a molecular weight of 336.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 2310299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).