(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide

C13H23NO3S — CID 124829516

IUPAC(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide
SMILESC[C@H](NC(=O)[C@H](C)S(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyDVHZLLGYVNNNHJ-UHFZAUJKSA-N
MW273.40 g/mol
LogP1.36
Rot. Bonds4

About (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide

(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide (PubChem CID 124829516) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide
PubChem CID124829516
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide
SMILESC[C@H](NC(=O)[C@H](C)S(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyDVHZLLGYVNNNHJ-UHFZAUJKSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylacetamide
CID 98784730
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea
CID 4024276
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98337286
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549827

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide (CID 124829516) is (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide is C[C@H](NC(=O)[C@H](C)S(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide?
The InChIKey is DVHZLLGYVNNNHJ-UHFZAUJKSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15)/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide?
(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide has a molecular weight of 273.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 124829516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).