N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide

C17H16Cl2FNOS — CID 4987746

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1Cl)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNOS/c18-15-4-2-1-3-13(15)11-23-8-7-17(22)21-10-12-5-6-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyDMSGRYSUHBGNCM-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.07
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 4987746) has the molecular formula C17H16Cl2FNOS and a molecular weight of 372.29 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide
PubChem CID4987746
Molecular FormulaC17H16Cl2FNOS
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1Cl)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNOS/c18-15-4-2-1-3-13(15)11-23-8-7-17(22)21-10-12-5-6-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyDMSGRYSUHBGNCM-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide (CID 4987746) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide is O=C(CCSCc1ccccc1Cl)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is DMSGRYSUHBGNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNOS/c18-15-4-2-1-3-13(15)11-23-8-7-17(22)21-10-12-5-6-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 372.29 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4987746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).