(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C16H23NO4S — CID 99951069

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C16H23NO4S/c1-11(16(18)17-10-12-5-4-8-21-12)22-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyATCRWVGFUNUOST-RYUDHWBXSA-N
MW325.43 g/mol
LogP2.48
Rot. Bonds7

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 99951069) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID99951069
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C16H23NO4S/c1-11(16(18)17-10-12-5-4-8-21-12)22-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyATCRWVGFUNUOST-RYUDHWBXSA-N
XLogP2.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-cyclohexylsulfanylethyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 92684572
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17396987
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
N-(oxolan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 18078012
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 99951069) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is COc1ccc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is ATCRWVGFUNUOST-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(16(18)17-10-12-5-4-8-21-12)22-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 325.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 99951069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).