N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide

C16H15NO3S — CID 107021832

IUPACN-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(S)Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-16(15(21)8-11-4-2-1-3-5-11)17-12-6-7-13-14(9-12)20-10-19-13/h1-7,9,15,21H,8,10H2,(H,17,18)
InChIKeyLTKVRVOKRANSHS-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107021832) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107021832
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(S)Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-16(15(21)8-11-4-2-1-3-5-11)17-12-6-7-13-14(9-12)20-10-19-13/h1-7,9,15,21H,8,10H2,(H,17,18)
InChIKeyLTKVRVOKRANSHS-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-phenyloxamide
CID 108528257
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide (CID 107021832) is N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide is O=C(Nc1ccc2c(c1)OCO2)C(S)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is LTKVRVOKRANSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(15(21)8-11-4-2-1-3-5-11)17-12-6-7-13-14(9-12)20-10-19-13/h1-7,9,15,21H,8,10H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 301.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).