(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C18H25NO3S — CID 99939683

IUPAC(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC
InChIInChI=1S/C18H25NO3S/c1-11(18(20)19-15-9-12-4-5-13(15)8-12)23-14-6-7-16(21-2)17(10-14)22-3/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,19,20)/t11-,12-,13-,15-/m1/s1
InChIKeyYOUPSLLHVXQDAM-RGCMKSIDSA-N
MW335.47 g/mol
LogP3.49
Rot. Bonds6

About (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 99939683) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID99939683
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC
InChIInChI=1S/C18H25NO3S/c1-11(18(20)19-15-9-12-4-5-13(15)8-12)23-14-6-7-16(21-2)17(10-14)22-3/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,19,20)/t11-,12-,13-,15-/m1/s1
InChIKeyYOUPSLLHVXQDAM-RGCMKSIDSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylpropanamide
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N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
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N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 99939683) is (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1OC.
What is the InChIKey of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is YOUPSLLHVXQDAM-RGCMKSIDSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-11(18(20)19-15-9-12-4-5-13(15)8-12)23-14-6-7-16(21-2)17(10-14)22-3/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,19,20)/t11-,12-,13-,15-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 335.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 99939683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).