N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide

C17H30N2O3S — CID 124859076

IUPACN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide
SMILESO=S(=O)(C[C@H]1CCCCO1)NC1[C@H]2CCC[C@H]1CN(C1CC1)C2
InChIInChI=1S/C17H30N2O3S/c20-23(21,12-16-6-1-2-9-22-16)18-17-13-4-3-5-14(17)11-19(10-13)15-7-8-15/h13-18H,1-12H2/t13-,14-,16+/m0/s1
InChIKeyVKKLUOUIUAFMLR-OFQRWUPVSA-N
MW342.51 g/mol
LogP1.74
Rot. Bonds5

About N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide

N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide (PubChem CID 124859076) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide
PubChem CID124859076
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC NameN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide
SMILESO=S(=O)(C[C@H]1CCCCO1)NC1[C@H]2CCC[C@H]1CN(C1CC1)C2
InChIInChI=1S/C17H30N2O3S/c20-23(21,12-16-6-1-2-9-22-16)18-17-13-4-3-5-14(17)11-19(10-13)15-7-8-15/h13-18H,1-12H2/t13-,14-,16+/m0/s1
InChIKeyVKKLUOUIUAFMLR-OFQRWUPVSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-2-yl)-N-[(3R)-piperidin-3-yl]methanesulfonamide
CID 120723774
N-(3-aminocyclobutyl)-1-(oxan-2-yl)methanesulfonamide;hydrochloride
CID 120663977
1-(oxan-2-yl)-N-[(3S)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120716775
N-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-1-[(2R)-oxolan-2-yl]methanesulfonamide
CID 129461852
N-[2-(ethylamino)ethyl]-1-(oxan-2-yl)methanesulfonamide
CID 119973445
1-[(2R)-oxan-2-yl]-N-[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanesulfonamide
CID 129398295
4-(oxolan-2-ylmethylsulfonylamino)oxolane-3-carboxylic acid
CID 66239876
N-(azepan-4-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 107172917
3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
CID 146127666
N-[2-methyl-3-(methylamino)propyl]-1-(oxan-2-yl)methanesulfonamide
CID 119042774
N-(2-amino-1-cyclopentylethyl)-1-(oxan-2-yl)methanesulfonamide;hydrochloride
CID 120584818
2-(oxan-2-ylmethylsulfonyl)ethanol
CID 71857024

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide?
The IUPAC name of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide (CID 124859076) is N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide is O=S(=O)(C[C@H]1CCCCO1)NC1[C@H]2CCC[C@H]1CN(C1CC1)C2.
What is the InChIKey of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide?
The InChIKey is VKKLUOUIUAFMLR-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H30N2O3S/c20-23(21,12-16-6-1-2-9-22-16)18-17-13-4-3-5-14(17)11-19(10-13)15-7-8-15/h13-18H,1-12H2/t13-,14-,16+/m0/s1.
What are the key properties of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide?
N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide has a molecular weight of 342.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-1-[(2R)-oxan-2-yl]methanesulfonamide is sourced from PubChem (CID 124859076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).