2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide

C21H25Cl2NO3S — CID 55838058

IUPAC2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide
SMILESCCOCCOCc1cccc(CNC(=O)C(C)Sc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H25Cl2NO3S/c1-3-26-9-10-27-14-17-6-4-5-16(11-17)13-24-21(25)15(2)28-20-12-18(22)7-8-19(20)23/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H,24,25)
InChIKeyHDKVRPKLDFRQEV-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.34
Rot. Bonds11

About 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide

2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide (PubChem CID 55838058) has the molecular formula C21H25Cl2NO3S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide
PubChem CID55838058
Molecular FormulaC21H25Cl2NO3S
Molecular Weight442.41 g/mol
Exact Mass441.09
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide
SMILESCCOCCOCc1cccc(CNC(=O)C(C)Sc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H25Cl2NO3S/c1-3-26-9-10-27-14-17-6-4-5-16(11-17)13-24-21(25)15(2)28-20-12-18(22)7-8-19(20)23/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H,24,25)
InChIKeyHDKVRPKLDFRQEV-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
2-(2,5-dichlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 47051274
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7870521
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176834
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 55690197
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
CID 47266788
2-(4-tert-butylphenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide
CID 55690103
3-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide;hydrochloride
CID 119723077
N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838406
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 39590517
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide (CID 55838058) is 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide is CCOCCOCc1cccc(CNC(=O)C(C)Sc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide?
The InChIKey is HDKVRPKLDFRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3S/c1-3-26-9-10-27-14-17-6-4-5-16(11-17)13-24-21(25)15(2)28-20-12-18(22)7-8-19(20)23/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide?
2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide has a molecular weight of 442.41 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55838058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).