N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide

C20H29N3O4S — CID 98874877

IUPACN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
SMILESO=C(c1ccccc1)N1C[C@@H](CNS(=O)(=O)CC[C@@H]2CCCO2)N2CC[C@H]1C2
InChIInChI=1S/C20H29N3O4S/c24-20(16-5-2-1-3-6-16)23-15-18(22-10-8-17(23)14-22)13-21-28(25,26)12-9-19-7-4-11-27-19/h1-3,5-6,17-19,21H,4,7-15H2/t17-,18+,19-/m0/s1
InChIKeyNEFJNIDLPXAFSM-OTWHNJEPSA-N
MW407.54 g/mol
LogP1.07
Rot. Bonds7

About N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide

N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide (PubChem CID 98874877) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
PubChem CID98874877
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
SMILESO=C(c1ccccc1)N1C[C@@H](CNS(=O)(=O)CC[C@@H]2CCCO2)N2CC[C@H]1C2
InChIInChI=1S/C20H29N3O4S/c24-20(16-5-2-1-3-6-16)23-15-18(22-10-8-17(23)14-22)13-21-28(25,26)12-9-19-7-4-11-27-19/h1-3,5-6,17-19,21H,4,7-15H2/t17-,18+,19-/m0/s1
InChIKeyNEFJNIDLPXAFSM-OTWHNJEPSA-N
XLogP1.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
2-(oxolan-2-yl)-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]ethanesulfonamide
CID 71969884
2-[(2R)-oxolan-2-yl]-N-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]ethanesulfonamide
CID 129340231
3-(2,5-dimethylmorpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55586374
2-(oxolan-2-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)ethanesulfonamide
CID 128996643
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
2-(oxolan-2-ylmethylsulfamoyl)acetic acid
CID 43209527
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 109063902
N-[(4-benzylmorpholin-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55526641
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide?
The IUPAC name of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide (CID 98874877) is N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide is O=C(c1ccccc1)N1C[C@@H](CNS(=O)(=O)CC[C@@H]2CCCO2)N2CC[C@H]1C2.
What is the InChIKey of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide?
The InChIKey is NEFJNIDLPXAFSM-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H29N3O4S/c24-20(16-5-2-1-3-6-16)23-15-18(22-10-8-17(23)14-22)13-21-28(25,26)12-9-19-7-4-11-27-19/h1-3,5-6,17-19,21H,4,7-15H2/t17-,18+,19-/m0/s1.
What are the key properties of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide?
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide is sourced from PubChem (CID 98874877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).