(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide

C16H21NOS — CID 881755

IUPAC(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H21NOS/c1-11(19-14-5-3-2-4-6-14)16(18)17-15-10-12-7-8-13(15)9-12/h2-6,11-13,15H,7-10H2,1H3,(H,17,18)/t11-,12+,13-,15-/m0/s1
InChIKeyXYJUEKGCWZFUHX-XFMPKHEZSA-N
MW275.42 g/mol
LogP3.47
Rot. Bonds4

About (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide

(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide (PubChem CID 881755) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide
PubChem CID881755
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H21NOS/c1-11(19-14-5-3-2-4-6-14)16(18)17-15-10-12-7-8-13(15)9-12/h2-6,11-13,15H,7-10H2,1H3,(H,17,18)/t11-,12+,13-,15-/m0/s1
InChIKeyXYJUEKGCWZFUHX-XFMPKHEZSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98209551
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 99939683
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-phenylacetamide
CID 129445975
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylacetamide
CID 18555874
N-(2-bicyclo[2.2.1]heptanyl)-3-phenylsulfanylpropanamide
CID 2899831
(2S)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-phenylpropanamide
CID 78995761
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 7333372
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 124721533
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 11898286
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide (CID 881755) is (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide?
The InChIKey is XYJUEKGCWZFUHX-XFMPKHEZSA-N. The full InChI is InChI=1S/C16H21NOS/c1-11(19-14-5-3-2-4-6-14)16(18)17-15-10-12-7-8-13(15)9-12/h2-6,11-13,15H,7-10H2,1H3,(H,17,18)/t11-,12+,13-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide?
(2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide has a molecular weight of 275.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 881755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).