[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C26H26ClN3O6S — CID 2490897

IUPAC[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@H]1c1ccco1
InChIInChI=1S/C26H26ClN3O6S/c1-17(2)25(29-37(33,34)20-7-4-3-5-8-20)26(32)36-16-24(31)30-22(23-9-6-14-35-23)15-21(28-30)18-10-12-19(27)13-11-18/h3-15,17,22,25,28-29H,16H2,1-2H3/t22-,25-/m0/s1
InChIKeyFHIOAIZIOXLIEV-DHLKQENFSA-N
MW544.03 g/mol
LogP3.91
Rot. Bonds9

About [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2490897) has the molecular formula C26H26ClN3O6S and a molecular weight of 544.03 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2490897
Molecular FormulaC26H26ClN3O6S
Molecular Weight544.03 g/mol
Exact Mass543.12
IUPAC Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@H]1c1ccco1
InChIInChI=1S/C26H26ClN3O6S/c1-17(2)25(29-37(33,34)20-7-4-3-5-8-20)26(32)36-16-24(31)30-22(23-9-6-14-35-23)15-21(28-30)18-10-12-19(27)13-11-18/h3-15,17,22,25,28-29H,16H2,1-2H3/t22-,25-/m0/s1
InChIKeyFHIOAIZIOXLIEV-DHLKQENFSA-N
XLogP3.91
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2509610
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2370110
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405166
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 24593072
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2490897) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@H]1c1ccco1.
What is the InChIKey of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is FHIOAIZIOXLIEV-DHLKQENFSA-N. The full InChI is InChI=1S/C26H26ClN3O6S/c1-17(2)25(29-37(33,34)20-7-4-3-5-8-20)26(32)36-16-24(31)30-22(23-9-6-14-35-23)15-21(28-30)18-10-12-19(27)13-11-18/h3-15,17,22,25,28-29H,16H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 544.03 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2490897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).