N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide

C17H17Cl2NOS — CID 2176230

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2NOS/c1-12-5-2-3-6-13(12)17(21)20-9-10-22-11-14-15(18)7-4-8-16(14)19/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyVNVUXZNIVQYWBQ-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.97
Rot. Bonds6

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide (PubChem CID 2176230) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
PubChem CID2176230
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2NOS/c1-12-5-2-3-6-13(12)17(21)20-9-10-22-11-14-15(18)7-4-8-16(14)19/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyVNVUXZNIVQYWBQ-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2279724
2-chloro-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-5-(methanesulfonamido)benzamide
CID 43909164
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 43875466
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415670
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177677
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
5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
CID 2811921
2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 100530508
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
N-[2-[[3-(aminomethyl)-2,6-dimethylphenyl]methylsulfanyl]ethyl]-2-hydroxybenzamide
CID 70574408
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide (CID 2176230) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The InChIKey is VNVUXZNIVQYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-12-5-2-3-6-13(12)17(21)20-9-10-22-11-14-15(18)7-4-8-16(14)19/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide has a molecular weight of 354.30 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 2176230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).