(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide

C19H21NO3S — CID 35513996

IUPAC(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3S/c1-13-7-9-16(10-8-13)24-14(2)19(21)20-11-15-12-22-17-5-3-4-6-18(17)23-15/h3-10,14-15H,11-12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyBFOUGFMYSJUEEH-LSDHHAIUSA-N
MW343.45 g/mol
LogP3.43
Rot. Bonds5

About (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 35513996) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID35513996
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3S/c1-13-7-9-16(10-8-13)24-14(2)19(21)20-11-15-12-22-17-5-3-4-6-18(17)23-15/h3-10,14-15H,11-12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyBFOUGFMYSJUEEH-LSDHHAIUSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide with MolForge

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Related Compounds

(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 30606582
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926
(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 36834661
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 35513996) is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is BFOUGFMYSJUEEH-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-7-9-16(10-8-13)24-14(2)19(21)20-11-15-12-22-17-5-3-4-6-18(17)23-15/h3-10,14-15H,11-12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 343.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 35513996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).