N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C19H20ClNO2S2 — CID 7744080

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1cc(C)c(NC(=O)COc2ccc(C3SCCS3)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO2S2/c1-12-9-13(2)18(16(20)10-12)21-17(22)11-23-15-5-3-14(4-6-15)19-24-7-8-25-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyVPNAGUPRWZGFRF-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.45
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 7744080) has the molecular formula C19H20ClNO2S2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID7744080
Molecular FormulaC19H20ClNO2S2
Molecular Weight393.96 g/mol
Exact Mass393.06
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1cc(C)c(NC(=O)COc2ccc(C3SCCS3)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO2S2/c1-12-9-13(2)18(16(20)10-12)21-17(22)11-23-15-5-3-14(4-6-15)19-24-7-8-25-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyVPNAGUPRWZGFRF-UHFFFAOYSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichloro-3-methylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744134
N-(2-chloro-4,6-dimethylphenyl)-2-(4-iodophenoxy)acetamide
CID 24607292
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
N-(2-chloro-4,6-dimethylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 2534815
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 19174206
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1-hydroxypropyl)phenoxy]acetamide
CID 110884676
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
N-(2-chloro-4,6-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 112998277
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139489
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 7744080) is N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is Cc1cc(C)c(NC(=O)COc2ccc(C3SCCS3)cc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is VPNAGUPRWZGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S2/c1-12-9-13(2)18(16(20)10-12)21-17(22)11-23-15-5-3-14(4-6-15)19-24-7-8-25-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 393.96 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 7744080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).