N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C17H16BrNO2S2 — CID 7744117

IUPACN-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO2S2/c18-13-3-5-14(6-4-13)19-16(20)11-21-15-7-1-12(2-8-15)17-22-9-10-23-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyJTARLGLKJYWPHD-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.95
Rot. Bonds5

About N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 7744117) has the molecular formula C17H16BrNO2S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID7744117
Molecular FormulaC17H16BrNO2S2
Molecular Weight410.36 g/mol
Exact Mass408.98
IUPAC NameN-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO2S2/c18-13-3-5-14(6-4-13)19-16(20)11-21-15-7-1-12(2-8-15)17-22-9-10-23-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyJTARLGLKJYWPHD-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
N-(4-bromophenyl)-2-(4-iodophenoxy)acetamide
CID 55027089
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
CID 55385627
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9404960
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 71938593
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1361282
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 7744117) is N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is JTARLGLKJYWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S2/c18-13-3-5-14(6-4-13)19-16(20)11-21-15-7-1-12(2-8-15)17-22-9-10-23-17/h1-8,17H,9-11H2,(H,19,20).
What are the key properties of N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 410.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 7744117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).