3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

C15H12Cl3NOS — CID 107020178

IUPAC3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C(S)Cc1ccccc1
InChIInChI=1S/C15H12Cl3NOS/c16-10-7-12(18)13(8-11(10)17)19-15(20)14(21)6-9-4-2-1-3-5-9/h1-5,7-8,14,21H,6H2,(H,19,20)
InChIKeyALPNHJORODIAKC-UHFFFAOYSA-N
MW360.69 g/mol
LogP5.13
Rot. Bonds4

About 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 107020178) has the molecular formula C15H12Cl3NOS and a molecular weight of 360.69 g/mol. Its IUPAC name is 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID107020178
Molecular FormulaC15H12Cl3NOS
Molecular Weight360.69 g/mol
Exact Mass358.97
IUPAC Name3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C(S)Cc1ccccc1
InChIInChI=1S/C15H12Cl3NOS/c16-10-7-12(18)13(8-11(10)17)19-15(20)14(21)6-9-4-2-1-3-5-9/h1-5,7-8,14,21H,6H2,(H,19,20)
InChIKeyALPNHJORODIAKC-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.69
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022287
N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022021
N-(2-chloro-5-fluorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107531677
N-(2,3-dichlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021867
3-phenyl-2-sulfanyl-N-(2,3,5-trifluorophenyl)propanamide
CID 107028642
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107019806
N-(4-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021334
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948
N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107036110
3-phenyl-2-sulfanyl-N-thiophen-3-ylpropanamide
CID 107031808
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 2576614
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (CID 107020178) is 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(S)Cc1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is ALPNHJORODIAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NOS/c16-10-7-12(18)13(8-11(10)17)19-15(20)14(21)6-9-4-2-1-3-5-9/h1-5,7-8,14,21H,6H2,(H,19,20).
What are the key properties of 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 360.69 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 107020178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).