N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C22H24BrNO4S — CID 55862736

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H24BrNO4S/c23-17-3-1-2-16(12-17)22(6-8-26-9-7-22)15-24-21(25)14-29-18-4-5-19-20(13-18)28-11-10-27-19/h1-5,12-13H,6-11,14-15H2,(H,24,25)
InChIKeyCUKQYOIMHSLSMT-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.18
Rot. Bonds6

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 55862736) has the molecular formula C22H24BrNO4S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
PubChem CID55862736
Molecular FormulaC22H24BrNO4S
Molecular Weight478.41 g/mol
Exact Mass477.06
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H24BrNO4S/c23-17-3-1-2-16(12-17)22(6-8-26-9-7-22)15-24-21(25)14-29-18-4-5-19-20(13-18)28-11-10-27-19/h1-5,12-13H,6-11,14-15H2,(H,24,25)
InChIKeyCUKQYOIMHSLSMT-UHFFFAOYSA-N
XLogP4.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 60558311
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
CID 1076277
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
CID 2606649
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 55862736) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is O=C(CSc1ccc2c(c1)OCCO2)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The InChIKey is CUKQYOIMHSLSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4S/c23-17-3-1-2-16(12-17)22(6-8-26-9-7-22)15-24-21(25)14-29-18-4-5-19-20(13-18)28-11-10-27-19/h1-5,12-13H,6-11,14-15H2,(H,24,25).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 478.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 55862736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).