(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

C19H20N2O4S — CID 7457638

IUPAC(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O4S/c1-12(26-16-7-8-17-18(11-16)25-10-9-24-17)19(23)21-15-5-3-14(4-6-15)20-13(2)22/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyJAVQYFWDUFTNNX-LBPRGKRZSA-N
MW372.45 g/mol
LogP3.54
Rot. Bonds5

About (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (PubChem CID 7457638) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
PubChem CID7457638
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O4S/c1-12(26-16-7-8-17-18(11-16)25-10-9-24-17)19(23)21-15-5-3-14(4-6-15)20-13(2)22/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyJAVQYFWDUFTNNX-LBPRGKRZSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776341
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide
CID 40898210
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 41101694
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 46788775
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (CID 7457638) is (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The InChIKey is JAVQYFWDUFTNNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(26-16-7-8-17-18(11-16)25-10-9-24-17)19(23)21-15-5-3-14(4-6-15)20-13(2)22/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide has a molecular weight of 372.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 7457638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).