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

C16H14BrNO3S — CID 2958672

IUPAC2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-10-16(19)18-12-3-6-14-15(9-12)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyKTHVEAVNOZOCTR-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.95
Rot. Bonds4

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

2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2958672) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2958672
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-10-16(19)18-12-3-6-14-15(9-12)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyKTHVEAVNOZOCTR-UHFFFAOYSA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
CID 52558754
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2958672) is 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is KTHVEAVNOZOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c17-11-1-4-13(5-2-11)22-10-16(19)18-12-3-6-14-15(9-12)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 380.26 g/mol, XLogP of 3.95, 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)acetamide is sourced from PubChem (CID 2958672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).