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

C19H21NO3S — CID 2639880

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO3S/c1-12-4-5-13(2)18(8-12)24-14(3)19(21)20-10-15-6-7-16-17(9-15)23-11-22-16/h4-9,14H,10-11H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyVPRRDYZBWIMUEM-CQSZACIVSA-N
MW343.45 g/mol
LogP3.83
Rot. Bonds5

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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide (PubChem CID 2639880) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
PubChem CID2639880
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO3S/c1-12-4-5-13(2)18(8-12)24-14(3)19(21)20-10-15-6-7-16-17(9-15)23-11-22-16/h4-9,14H,10-11H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyVPRRDYZBWIMUEM-CQSZACIVSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide (CID 2639880) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide is Cc1ccc(C)c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The InChIKey is VPRRDYZBWIMUEM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-4-5-13(2)18(8-12)24-14(3)19(21)20-10-15-6-7-16-17(9-15)23-11-22-16/h4-9,14H,10-11H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide has a molecular weight of 343.45 g/mol, XLogP of 3.83, 5 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-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2639880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).