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

C16H16FNOS — CID 107037277

IUPACN-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
SMILESCCc1ccc(CNC(=O)c2cc(S)ccc2F)cc1
InChIInChI=1S/C16H16FNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h3-9,20H,2,10H2,1H3,(H,18,19)
InChIKeyOHTXINMTIWNKCA-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.61
Rot. Bonds4

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

N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide (PubChem CID 107037277) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
PubChem CID107037277
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC NameN-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
SMILESCCc1ccc(CNC(=O)c2cc(S)ccc2F)cc1
InChIInChI=1S/C16H16FNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h3-9,20H,2,10H2,1H3,(H,18,19)
InChIKeyOHTXINMTIWNKCA-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107030046
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
2-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-sulfanylbenzamide
CID 107029142
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
5-chloro-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230315
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
2-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzamide
CID 106899083
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-difluorobenzamide
CID 103746958

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide (CID 107037277) is N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide is CCc1ccc(CNC(=O)c2cc(S)ccc2F)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide?
The InChIKey is OHTXINMTIWNKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h3-9,20H,2,10H2,1H3,(H,18,19).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide?
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).