2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide

C16H16FNO2S — CID 107024323

IUPAC2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S)ccc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-18(10-11-3-5-12(20-2)6-4-11)16(19)14-9-13(21)7-8-15(14)17/h3-9,21H,10H2,1-2H3
InChIKeyBJIXERGGYXXJHD-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.40
Rot. Bonds4

About 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide

2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide (PubChem CID 107024323) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide
PubChem CID107024323
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S)ccc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-18(10-11-3-5-12(20-2)6-4-11)16(19)14-9-13(21)7-8-15(14)17/h3-9,21H,10H2,1-2H3
InChIKeyBJIXERGGYXXJHD-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 86978699
2-fluoro-N-[(4-fluorophenyl)methyl]-N-methyl-5-sulfanylbenzamide
CID 107024225
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
5-(ethylsulfamoyl)-2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55913537
2-amino-4-chloro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 61112358
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107024320
2-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55555108
methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37412583
N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62516506
5-amino-N-[(4-ethylphenyl)methyl]-2-fluoro-N-methylbenzamide
CID 43587026
5-amino-2-fluoro-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 43510882
N-[(4-methoxyphenyl)methyl]-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 103696208

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide (CID 107024323) is 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide is COc1ccc(CN(C)C(=O)c2cc(S)ccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide?
The InChIKey is BJIXERGGYXXJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-18(10-11-3-5-12(20-2)6-4-11)16(19)14-9-13(21)7-8-15(14)17/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide?
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide has a molecular weight of 305.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107024323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).