3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide

C18H18Cl3NOS2 — CID 126035220

IUPAC3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl3NOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23)
InChIKeySNCUMLHHDAYHSI-UHFFFAOYSA-N
MW434.84 g/mol
LogP6.18
Rot. Bonds9

About 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide

3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 126035220) has the molecular formula C18H18Cl3NOS2 and a molecular weight of 434.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide
PubChem CID126035220
Molecular FormulaC18H18Cl3NOS2
Molecular Weight434.84 g/mol
Exact Mass432.99
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl3NOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23)
InChIKeySNCUMLHHDAYHSI-UHFFFAOYSA-N
XLogP6.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126031261
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2177503
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 2301974
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 2208014
2-(2,6-dichlorophenyl)-N-(2-phenylsulfanylethyl)acetamide
CID 4255523
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100718307
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide (CID 126035220) is 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide is O=C(CCSc1ccc(Cl)cc1)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is SNCUMLHHDAYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3NOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 434.84 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 126035220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).