N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide

C16H22N2O3S — CID 156601629

IUPACN-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC2CC1N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)17-14-9-13-10-15(14)18(11-13)16(19)8-7-12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3
InChIKeyVQAVNPIVCUDJET-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.16
Rot. Bonds5

About N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide

N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide (PubChem CID 156601629) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
PubChem CID156601629
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC2CC1N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)17-14-9-13-10-15(14)18(11-13)16(19)8-7-12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3
InChIKeyVQAVNPIVCUDJET-UHFFFAOYSA-N
XLogP1.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10789732
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-[1-(Cyclopentylcarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]-1-phenylmethanesulphonamide
CID 46931630
Proline scaffold, 35
CID 42618132
1-(Methylsulfonyl)-4-(3-phenylpropanoyl)piperazine
CID 2970462
(2S)-1-benzylsulfonyl-N-propan-2-ylpiperidine-2-carboxamide
CID 134156211
N-(1-Methanesulfonyl-piperidin-4-yl)-2-phenyl-acetamide
CID 654591
1-(4-Benzylsulfonylpiperazin-1-yl)-3-cyclopentylpropan-1-one
CID 1096354
N-(1-methylsulfonylpiperidin-4-yl)-2-phenylpentanamide
CID 42949877
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid butylamide
CID 44281207
1-((E)-2-Phenyl-ethenesulfonyl)-piperidine-2-carboxylic acid butylamide
CID 44281299
1-{4-[3-ethyl-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]piperazino}-2-(2-fluorophenyl)-1-ethanone
CID 53194205

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The IUPAC name of N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide (CID 156601629) is N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide is CS(=O)(=O)NC1CC2CC1N(C(=O)CCc1ccccc1)C2.
What is the InChIKey of N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The InChIKey is VQAVNPIVCUDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)17-14-9-13-10-15(14)18(11-13)16(19)8-7-12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3.
What are the key properties of N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenylpropanoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide is sourced from PubChem (CID 156601629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).