2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide

C18H19F2NO2S — CID 49336481

IUPAC2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C18H19F2NO2S/c1-13(24-12-14-6-3-2-4-7-14)17(22)21-11-15-8-5-9-16(10-15)23-18(19)20/h2-10,13,18H,11-12H2,1H3,(H,21,22)
InChIKeyHHTYCHATCGNZCD-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.23
Rot. Bonds8

About 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide

2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide (PubChem CID 49336481) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
PubChem CID49336481
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C18H19F2NO2S/c1-13(24-12-14-6-3-2-4-7-14)17(22)21-11-15-8-5-9-16(10-15)23-18(19)20/h2-10,13,18H,11-12H2,1H3,(H,21,22)
InChIKeyHHTYCHATCGNZCD-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylpentanamide
CID 119763023
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
(2R)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300672
(2S)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300671
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
N-[[3-(difluoromethoxy)phenyl]methyl]pentanamide
CID 49337433
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide (CID 49336481) is 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide is CC(SCc1ccccc1)C(=O)NCc1cccc(OC(F)F)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is HHTYCHATCGNZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-13(24-12-14-6-3-2-4-7-14)17(22)21-11-15-8-5-9-16(10-15)23-18(19)20/h2-10,13,18H,11-12H2,1H3,(H,21,22).
What are the key properties of 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide?
2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 351.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 49336481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).