N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide

C16H14BrNO3S — CID 52558754

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-8-7-16(19)18-12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyVFBOIQORFXDLJJ-UHFFFAOYSA-N
MW380.26 g/mol
LogP4.30
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide (PubChem CID 52558754) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
PubChem CID52558754
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-8-7-16(19)18-12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyVFBOIQORFXDLJJ-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
N-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786798
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide (CID 52558754) is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide is O=C(CCSc1ccc(Br)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide?
The InChIKey is VFBOIQORFXDLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-8-7-16(19)18-12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide has a molecular weight of 380.26 g/mol, XLogP of 4.30, 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)-3-(4-bromophenyl)sulfanylpropanamide is sourced from PubChem (CID 52558754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).