N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide

C16H25FN2O3S2 — CID 53285821

IUPACN-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSC(C)(C)C)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C16H25FN2O3S2/c1-12(15(20)18-10-11-23-16(2,3)4)19(24(5,21)22)14-9-7-6-8-13(14)17/h6-9,12H,10-11H2,1-5H3,(H,18,20)
InChIKeyUKROAISXRFWNME-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.63
Rot. Bonds7

About N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide

N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 53285821) has the molecular formula C16H25FN2O3S2 and a molecular weight of 376.52 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID53285821
Molecular FormulaC16H25FN2O3S2
Molecular Weight376.52 g/mol
Exact Mass376.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSC(C)(C)C)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C16H25FN2O3S2/c1-12(15(20)18-10-11-23-16(2,3)4)19(24(5,21)22)14-9-7-6-8-13(14)17/h6-9,12H,10-11H2,1-5H3,(H,18,20)
InChIKeyUKROAISXRFWNME-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 99131849
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99131913
N-[3-(2-chlorophenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 132664350
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131911
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-yl)propyl]propanamide
CID 53285782

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 53285821) is N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)NCCSC(C)(C)C)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is UKROAISXRFWNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3S2/c1-12(15(20)18-10-11-23-16(2,3)4)19(24(5,21)22)14-9-7-6-8-13(14)17/h6-9,12H,10-11H2,1-5H3,(H,18,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 376.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 53285821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).