[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C21H22FNO4S — CID 7605429

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4S/c1-13(2)23-19(24)12-28-18-7-5-4-6-17(18)21(26)27-14(3)20(25)15-8-10-16(22)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeySAQDGFNCWZFMPO-AWEZNQCLSA-N
MW403.48 g/mol
LogP3.87
Rot. Bonds8

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605429) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605429
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4S/c1-13(2)23-19(24)12-28-18-7-5-4-6-17(18)21(26)27-14(3)20(25)15-8-10-16(22)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeySAQDGFNCWZFMPO-AWEZNQCLSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605624
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605404
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066775
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645390
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308447
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 75853459
N-(3,5-difluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55453856
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605429) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is SAQDGFNCWZFMPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-13(2)23-19(24)12-28-18-7-5-4-6-17(18)21(26)27-14(3)20(25)15-8-10-16(22)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).