3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide

C19H21Cl2NOS — CID 8799270

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCSCc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C19H21Cl2NOS/c20-17-9-8-16(13-18(17)21)14-24-12-10-19(23)22-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,23)
InChIKeyZRDKXUIQLVXQCQ-UHFFFAOYSA-N
MW382.36 g/mol
LogP5.37
Rot. Bonds9

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide (PubChem CID 8799270) has the molecular formula C19H21Cl2NOS and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
PubChem CID8799270
Molecular FormulaC19H21Cl2NOS
Molecular Weight382.36 g/mol
Exact Mass381.07
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCSCc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C19H21Cl2NOS/c20-17-9-8-16(13-18(17)21)14-24-12-10-19(23)22-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,23)
InChIKeyZRDKXUIQLVXQCQ-UHFFFAOYSA-N
XLogP5.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 55.37
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

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
N-[2-(4-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methylsulfanyl]propanamide
CID 3512806
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
N-[3-(3,4-dichlorophenyl)propyl]-3-[4-(methylamino)phenyl]propanamide;sulfur dioxide
CID 123145328
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
5-(2-chlorophenyl)sulfanyl-N-(3-phenylpropyl)pentanamide
CID 10689987
N-(4-amino-4-oxobutyl)-4-(3,4-dichlorophenyl)butanamide
CID 47286286
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8799163
3-(2-chloroanilino)-N-(3-phenylpropyl)propanamide
CID 109030837
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
CID 17309862
3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
CID 70195286

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide (CID 8799270) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide is O=C(CCSCc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide?
The InChIKey is ZRDKXUIQLVXQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NOS/c20-17-9-8-16(13-18(17)21)14-24-12-10-19(23)22-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,23).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide?
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide has a molecular weight of 382.36 g/mol, XLogP of 5.37, 9 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-(3-phenylpropyl)propanamide is sourced from PubChem (CID 8799270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).