[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C26H32N2O5S — CID 50935635

IUPAC[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-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)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C26H32N2O5S/c1-25(2)13-21-14-26(3,17-25)18-28(21)34(31,32)22-11-7-10-20(12-22)24(30)33-16-23(29)27-15-19-8-5-4-6-9-19/h4-12,21H,13-18H2,1-3H3,(H,27,29)/t21-,26+/m1/s1
InChIKeyYKMVZDZCTJWBJN-RLWLMLJZSA-N
MW484.62 g/mol
LogP3.75
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 50935635) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID50935635
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-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)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C26H32N2O5S/c1-25(2)13-21-14-26(3,17-25)18-28(21)34(31,32)22-11-7-10-20(12-22)24(30)33-16-23(29)27-15-19-8-5-4-6-9-19/h4-12,21H,13-18H2,1-3H3,(H,27,29)/t21-,26+/m1/s1
InChIKeyYKMVZDZCTJWBJN-RLWLMLJZSA-N
XLogP3.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate with MolForge

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 51671934
dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23737649
N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24538423
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 3969594
(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 23996401

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 50935635) is [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-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)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is YKMVZDZCTJWBJN-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-25(2)13-21-14-26(3,17-25)18-28(21)34(31,32)22-11-7-10-20(12-22)24(30)33-16-23(29)27-15-19-8-5-4-6-9-19/h4-12,21H,13-18H2,1-3H3,(H,27,29)/t21-,26+/m1/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate has a molecular weight of 484.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 50935635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).