N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide

C18H14ClF6NOS — CID 46868518

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide
SMILESO=C(NCCSCc1cccc(Cl)c1)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C18H14ClF6NOS/c19-12-4-1-3-11(9-12)10-28-8-7-26-16(27)15-13(17(20,21)22)5-2-6-14(15)18(23,24)25/h1-6,9H,7-8,10H2,(H,26,27)
InChIKeyHUBKBTJLBCGVFO-UHFFFAOYSA-N
MW441.82 g/mol
LogP6.04
Rot. Bonds6

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide (PubChem CID 46868518) has the molecular formula C18H14ClF6NOS and a molecular weight of 441.82 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide
PubChem CID46868518
Molecular FormulaC18H14ClF6NOS
Molecular Weight441.82 g/mol
Exact Mass441.04
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide
SMILESO=C(NCCSCc1cccc(Cl)c1)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C18H14ClF6NOS/c19-12-4-1-3-11(9-12)10-28-8-7-26-16(27)15-13(17(20,21)22)5-2-6-14(15)18(23,24)25/h1-6,9H,7-8,10H2,(H,26,27)
InChIKeyHUBKBTJLBCGVFO-UHFFFAOYSA-N
XLogP6.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.82
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide (CID 46868518) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide is O=C(NCCSCc1cccc(Cl)c1)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide?
The InChIKey is HUBKBTJLBCGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6NOS/c19-12-4-1-3-11(9-12)10-28-8-7-26-16(27)15-13(17(20,21)22)5-2-6-14(15)18(23,24)25/h1-6,9H,7-8,10H2,(H,26,27).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide has a molecular weight of 441.82 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46868518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).