N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide

C17H15ClF3NOS — CID 16514506

IUPACN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClF3NOS/c1-11(16(23)22-10-12-5-3-2-4-6-12)24-13-7-8-15(18)14(9-13)17(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyVDKUPSIDHOLALR-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.16
Rot. Bonds5

About N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide

N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 16514506) has the molecular formula C17H15ClF3NOS and a molecular weight of 373.83 g/mol. Its IUPAC name is N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID16514506
Molecular FormulaC17H15ClF3NOS
Molecular Weight373.83 g/mol
Exact Mass373.05
IUPAC NameN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClF3NOS/c1-11(16(23)22-10-12-5-3-2-4-6-12)24-13-7-8-15(18)14(9-13)17(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyVDKUPSIDHOLALR-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 16514506) is N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is VDKUPSIDHOLALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NOS/c1-11(16(23)22-10-12-5-3-2-4-6-12)24-13-7-8-15(18)14(9-13)17(19,20)21/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 373.83 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 16514506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).