N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide

C17H17NO3S — CID 23886320

IUPACN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-16(22-13-6-4-3-5-7-13)17(19)18-12-8-9-14-15(10-12)21-11-20-14/h3-10,16H,2,11H2,1H3,(H,18,19)
InChIKeyJGKKVQGBSPSJQK-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.92
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide (PubChem CID 23886320) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
PubChem CID23886320
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-16(22-13-6-4-3-5-7-13)17(19)18-12-8-9-14-15(10-12)21-11-20-14/h3-10,16H,2,11H2,1H3,(H,18,19)
InChIKeyJGKKVQGBSPSJQK-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307250
N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306098
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23742388
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623
N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
CID 163335701
N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312434
4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide (CID 23886320) is N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide?
The InChIKey is JGKKVQGBSPSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-16(22-13-6-4-3-5-7-13)17(19)18-12-8-9-14-15(10-12)21-11-20-14/h3-10,16H,2,11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide has a molecular weight of 315.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide is sourced from PubChem (CID 23886320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).