N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide

C13H17FN2O2S — CID 107033256

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H17FN2O2S/c1-13(2,3)16-11(17)7-15-12(18)9-6-8(19)4-5-10(9)14/h4-6,19H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDGLRHJZVQXLKCP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.76
Rot. Bonds3

About N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide (PubChem CID 107033256) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide
PubChem CID107033256
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H17FN2O2S/c1-13(2,3)16-11(17)7-15-12(18)9-6-8(19)4-5-10(9)14/h4-6,19H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDGLRHJZVQXLKCP-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-hydroxybenzamide
CID 115279278
N-[3-(tert-butylamino)-3-oxopropyl]-5-chloro-2-fluorobenzamide
CID 115609101
N-[2-(tert-butylamino)-2-oxoethyl]-5-chloro-2-hydrazinylbenzamide
CID 115357292
N-[3-(tert-butylamino)-3-oxopropyl]-2-fluoro-5-methylbenzamide
CID 115609087
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
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107037277

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide (CID 107033256) is N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide is CC(C)(C)NC(=O)CNC(=O)c1cc(S)ccc1F.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide?
The InChIKey is DGLRHJZVQXLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-13(2,3)16-11(17)7-15-12(18)9-6-8(19)4-5-10(9)14/h4-6,19H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide has a molecular weight of 284.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107033256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).