4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H23ClFN5O2S — CID 40932579

IUPAC4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H23ClFN5O2S/c1-3-18(21(31)26-17-7-5-4-6-16(17)24)32-22-28-27-19(29(22)2)12-13-25-20(30)14-8-10-15(23)11-9-14/h4-11,18H,3,12-13H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyWGGHYPPUZUUJHZ-SFHVURJKSA-N
MW475.98 g/mol
LogP4.09
Rot. Bonds9

About 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 40932579) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID40932579
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H23ClFN5O2S/c1-3-18(21(31)26-17-7-5-4-6-16(17)24)32-22-28-27-19(29(22)2)12-13-25-20(30)14-8-10-15(23)11-9-14/h4-11,18H,3,12-13H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyWGGHYPPUZUUJHZ-SFHVURJKSA-N
XLogP4.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019975
N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 41020078
N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 40932552
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019400
4-chloro-N-[2-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2214095
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
N-(2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23801417
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883593
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 42739159
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 40932579) is 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1F.
What is the InChIKey of 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is WGGHYPPUZUUJHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-3-18(21(31)26-17-7-5-4-6-16(17)24)32-22-28-27-19(29(22)2)12-13-25-20(30)14-8-10-15(23)11-9-14/h4-11,18H,3,12-13H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40932579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).