(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide

C19H21NO3S — CID 7458639

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-4-7-18(13(2)10-12)24-14(3)19(21)20-15-5-6-16-17(11-15)23-9-8-22-16/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyNUEWYBBTPHBLLG-CQSZACIVSA-N
MW343.45 g/mol
LogP4.19
Rot. Bonds4

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 7458639) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
PubChem CID7458639
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-4-7-18(13(2)10-12)24-14(3)19(21)20-15-5-6-16-17(11-15)23-9-8-22-16/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyNUEWYBBTPHBLLG-CQSZACIVSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
(2S)-N-(4-acetamidophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458509
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2R)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616316
N-(4-cyanophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 17427781
(2S)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616315
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
N-(1,3-benzodioxol-5-yl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
CID 5035343

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide (CID 7458639) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide is Cc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is NUEWYBBTPHBLLG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-4-7-18(13(2)10-12)24-14(3)19(21)20-15-5-6-16-17(11-15)23-9-8-22-16/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 343.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 7458639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).