3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide

C19H21Cl2NOS — CID 8799163

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccccc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2NOS/c1-13(2)15-5-3-4-6-18(15)22-19(23)9-10-24-12-14-7-8-16(20)17(21)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyLJIIKZILZKXXLS-UHFFFAOYSA-N
MW382.36 g/mol
LogP6.38
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 8799163) has the molecular formula C19H21Cl2NOS and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
PubChem CID8799163
Molecular FormulaC19H21Cl2NOS
Molecular Weight382.36 g/mol
Exact Mass381.07
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccccc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2NOS/c1-13(2)15-5-3-4-6-18(15)22-19(23)9-10-24-12-14-7-8-16(20)17(21)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyLJIIKZILZKXXLS-UHFFFAOYSA-N
XLogP6.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 56.38
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

4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
CID 8798553
3-(2-chlorophenyl)-N-(2-propan-2-ylphenyl)propanamide
CID 17179057
2-(2,5-dichlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 7870586
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
3-amino-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 71828995
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
N-(2-propan-2-ylphenyl)-3-pyridin-4-ylpropanamide
CID 110468448
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
5-(3,4-dichlorophenyl)-N-(2-propan-2-ylphenyl)furan-2-carboxamide
CID 23880214
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 126138647

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide (CID 8799163) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide is CC(C)c1ccccc1NC(=O)CCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide?
The InChIKey is LJIIKZILZKXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NOS/c1-13(2)15-5-3-4-6-18(15)22-19(23)9-10-24-12-14-7-8-16(20)17(21)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide?
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 382.36 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8799163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).