2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide

C13H16FNO2S — CID 114120959

IUPAC2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide
SMILESCOC1(CNC(=O)c2cc(S)ccc2F)CCC1
InChIInChI=1S/C13H16FNO2S/c1-17-13(5-2-6-13)8-15-12(16)10-7-9(18)3-4-11(10)14/h3-4,7,18H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyDGCKTFQWZQWSJN-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds4

About 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide

2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide (PubChem CID 114120959) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide
PubChem CID114120959
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide
SMILESCOC1(CNC(=O)c2cc(S)ccc2F)CCC1
InChIInChI=1S/C13H16FNO2S/c1-17-13(5-2-6-13)8-15-12(16)10-7-9(18)3-4-11(10)14/h3-4,7,18H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyDGCKTFQWZQWSJN-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfamoylbenzamide
CID 103991189
2,4-dihydroxy-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 103993294
2-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 103993329
2-bromo-5-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 113362668
2-chloro-N-[(1-methoxycyclobutyl)methyl]furan-3-carboxamide
CID 106812376
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
2-fluoro-N-[(2-methylcyclopropyl)methyl]-5-sulfanylbenzamide
CID 107035038
2-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-sulfanylbenzamide
CID 107029142
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide (CID 114120959) is 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide is COC1(CNC(=O)c2cc(S)ccc2F)CCC1.
What is the InChIKey of 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide?
The InChIKey is DGCKTFQWZQWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-17-13(5-2-6-13)8-15-12(16)10-7-9(18)3-4-11(10)14/h3-4,7,18H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide?
2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide has a molecular weight of 269.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1-methoxycyclobutyl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 114120959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).