(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide

C18H19NO3S — CID 2591470

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H19NO3S/c1-11-4-6-15(8-12(11)2)23-13(3)18(20)19-14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyKDIQCGYKALBVFA-CYBMUJFWSA-N
MW329.42 g/mol
LogP4.15
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 2591470) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
PubChem CID2591470
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H19NO3S/c1-11-4-6-15(8-12(11)2)23-13(3)18(20)19-14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyKDIQCGYKALBVFA-CYBMUJFWSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.15
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
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008663
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8736843
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide (CID 2591470) is (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide is Cc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is KDIQCGYKALBVFA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-4-6-15(8-12(11)2)23-13(3)18(20)19-14-5-7-16-17(9-14)22-10-21-16/h4-9,13H,10H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 329.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).