2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C17H16BrNO3S — CID 17423023

IUPAC2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(Sc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3S/c1-11(23-14-5-2-12(18)3-6-14)17(20)19-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyRUZCPSNXGKJATM-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.34
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 17423023) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID17423023
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(Sc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3S/c1-11(23-14-5-2-12(18)3-6-14)17(20)19-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyRUZCPSNXGKJATM-UHFFFAOYSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776341
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46812967
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 17423023) is 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(Sc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is RUZCPSNXGKJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11(23-14-5-2-12(18)3-6-14)17(20)19-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 394.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 17423023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).