3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide

C17H16BrNO4S — CID 97011037

IUPAC3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide
SMILESNC(=O)c1cccc(C[S@](=O)Cc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C17H16BrNO4S/c18-14-8-16-15(22-4-5-23-16)7-13(14)10-24(21)9-11-2-1-3-12(6-11)17(19)20/h1-3,6-8H,4-5,9-10H2,(H2,19,20)/t24-/m0/s1
InChIKeyNQOVDCYHPIQQKY-DEOSSOPVSA-N
MW410.29 g/mol
LogP2.77
Rot. Bonds5

About 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide

3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide (PubChem CID 97011037) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide
PubChem CID97011037
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide
SMILESNC(=O)c1cccc(C[S@](=O)Cc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C17H16BrNO4S/c18-14-8-16-15(22-4-5-23-16)7-13(14)10-24(21)9-11-2-1-3-12(6-11)17(19)20/h1-3,6-8H,4-5,9-10H2,(H2,19,20)/t24-/m0/s1
InChIKeyNQOVDCYHPIQQKY-DEOSSOPVSA-N
XLogP2.77
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide with MolForge

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Related Compounds

7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61301855
6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
CID 75414170
3-(azetidin-3-ylmethylsulfinylmethyl)benzamide
CID 81197896
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide
CID 82834295
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzamide
CID 28650742
1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75457317
3-[[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]methyl]benzamide
CID 119110648
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
CID 62506000
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide?
The IUPAC name of 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide (CID 97011037) is 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide.
What is the SMILES notation for 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide?
The canonical SMILES for 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide is NC(=O)c1cccc(C[S@](=O)Cc2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide?
The InChIKey is NQOVDCYHPIQQKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c18-14-8-16-15(22-4-5-23-16)7-13(14)10-24(21)9-11-2-1-3-12(6-11)17(19)20/h1-3,6-8H,4-5,9-10H2,(H2,19,20)/t24-/m0/s1.
What are the key properties of 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide?
3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide has a molecular weight of 410.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide is sourced from PubChem (CID 97011037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).