2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide

C16H16FNOS — CID 107028207

IUPAC2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
SMILESCc1cccc(CCNC(=O)c2cc(S)ccc2F)c1
InChIInChI=1S/C16H16FNOS/c1-11-3-2-4-12(9-11)7-8-18-16(19)14-10-13(20)5-6-15(14)17/h2-6,9-10,20H,7-8H2,1H3,(H,18,19)
InChIKeyHNZQOCYSMGHKTA-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds4

About 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide

2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide (PubChem CID 107028207) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
PubChem CID107028207
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
SMILESCc1cccc(CCNC(=O)c2cc(S)ccc2F)c1
InChIInChI=1S/C16H16FNOS/c1-11-3-2-4-12(9-11)7-8-18-16(19)14-10-13(20)5-6-15(14)17/h2-6,9-10,20H,7-8H2,1H3,(H,18,19)
InChIKeyHNZQOCYSMGHKTA-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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-(3,5-difluorophenyl)ethyl]-2-fluoro-5-methylbenzamide
CID 62615072
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107854785
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107028507
2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
4-bromo-3-fluoro-N-[2-(3-methylphenyl)ethyl]benzamide
CID 60611411
2-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-sulfanylbenzamide
CID 106423395
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
N-[2-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 844160
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2,5-difluoro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761695

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide (CID 107028207) is 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide is Cc1cccc(CCNC(=O)c2cc(S)ccc2F)c1.
What is the InChIKey of 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide?
The InChIKey is HNZQOCYSMGHKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-11-3-2-4-12(9-11)7-8-18-16(19)14-10-13(20)5-6-15(14)17/h2-6,9-10,20H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide?
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107028207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).