[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate

C23H22FNO6S — CID 31402857

IUPAC[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO6S/c1-15(17-8-10-18(24)11-9-17)25-22(26)16(2)30-23(27)21-13-12-19(31-21)14-32(28,29)20-6-4-3-5-7-20/h3-13,15-16H,14H2,1-2H3,(H,25,26)/t15-,16-/m0/s1
InChIKeyQILMXEUTYWLJKJ-HOTGVXAUSA-N
MW459.50 g/mol
LogP3.82
Rot. Bonds8

About [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 31402857) has the molecular formula C23H22FNO6S and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID31402857
Molecular FormulaC23H22FNO6S
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO6S/c1-15(17-8-10-18(24)11-9-17)25-22(26)16(2)30-23(27)21-13-12-19(31-21)14-32(28,29)20-6-4-3-5-7-20/h3-13,15-16H,14H2,1-2H3,(H,25,26)/t15-,16-/m0/s1
InChIKeyQILMXEUTYWLJKJ-HOTGVXAUSA-N
XLogP3.82
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55648964
5-(benzenesulfonylmethyl)-N-[1-(4-methylphenyl)ethyl]furan-2-carboxamide
CID 46590352
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892
5-(benzenesulfonylmethyl)-N-[1-(4-chlorophenyl)-2-methylpropyl]furan-2-carboxamide
CID 46513558
(2R)-2-(2-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 92682028
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663691
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 41001120
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035
5-(benzenesulfonylmethyl)-N-[(2R)-6-methylheptan-2-yl]furan-2-carboxamide
CID 26362090

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate (CID 31402857) is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is QILMXEUTYWLJKJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22FNO6S/c1-15(17-8-10-18(24)11-9-17)25-22(26)16(2)30-23(27)21-13-12-19(31-21)14-32(28,29)20-6-4-3-5-7-20/h3-13,15-16H,14H2,1-2H3,(H,25,26)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate?
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 31402857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).