2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide

C18H17Cl2NO2S2 — CID 55793246

IUPAC2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H17Cl2NO2S2/c1-11(23-14-5-6-15(19)16(20)10-14)17(22)21-13-4-2-3-12(9-13)18-24-7-8-25-18/h2-6,9-11,18H,7-8H2,1H3,(H,21,22)
InChIKeyAIEDNJKAJVIUMX-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.88
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide

2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide (PubChem CID 55793246) has the molecular formula C18H17Cl2NO2S2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
PubChem CID55793246
Molecular FormulaC18H17Cl2NO2S2
Molecular Weight414.38 g/mol
Exact Mass413.01
IUPAC Name2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H17Cl2NO2S2/c1-11(23-14-5-6-15(19)16(20)10-14)17(22)21-13-4-2-3-12(9-13)18-24-7-8-25-18/h2-6,9-11,18H,7-8H2,1H3,(H,21,22)
InChIKeyAIEDNJKAJVIUMX-UHFFFAOYSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
(2S)-N-(4-bromophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7751387
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(3-chlorophenyl)propanamide
CID 7751006
2-(3,4-dichlorophenoxy)-N-(2-methyl-4-pyridinyl)propanamide
CID 112838920
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
(2R)-N-(3,4-dichlorophenyl)-2-(4-fluorophenoxy)propanamide
CID 40721189
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 95077681
2-(4-chloro-3-methylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 132652829
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
2-(4-chloro-3-methylphenoxy)-N-(3-fluorophenyl)propanamide
CID 53265982
(2S)-N-(4-cyanophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7433052

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide (CID 55793246) is 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide?
The InChIKey is AIEDNJKAJVIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2S2/c1-11(23-14-5-6-15(19)16(20)10-14)17(22)21-13-4-2-3-12(9-13)18-24-7-8-25-18/h2-6,9-11,18H,7-8H2,1H3,(H,21,22).
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide?
2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide has a molecular weight of 414.38 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 55793246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).