(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C21H17F2N3O6S — CID 68748459

IUPAC(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H17F2N3O6S/c1-24-21(32-19(29)11-10-18(27)28)16-12-17(33(30,31)13-6-3-2-4-7-13)26(25-16)20-14(22)8-5-9-15(20)23/h2-12,21,24H,1H3,(H,27,28)/b11-10+
InChIKeyWFSWULHUTKUTOT-ZHACJKMWSA-N
MW477.45 g/mol
LogP2.39
Rot. Bonds8

About (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 68748459) has the molecular formula C21H17F2N3O6S and a molecular weight of 477.45 g/mol. Its IUPAC name is (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID68748459
Molecular FormulaC21H17F2N3O6S
Molecular Weight477.45 g/mol
Exact Mass477.08
IUPAC Name(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H17F2N3O6S/c1-24-21(32-19(29)11-10-18(27)28)16-12-17(33(30,31)13-6-3-2-4-7-13)26(25-16)20-14(22)8-5-9-15(20)23/h2-12,21,24H,1H3,(H,27,28)/b11-10+
InChIKeyWFSWULHUTKUTOT-ZHACJKMWSA-N
XLogP2.39
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 68748459) is (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1.
What is the InChIKey of (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is WFSWULHUTKUTOT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17F2N3O6S/c1-24-21(32-19(29)11-10-18(27)28)16-12-17(33(30,31)13-6-3-2-4-7-13)26(25-16)20-14(22)8-5-9-15(20)23/h2-12,21,24H,1H3,(H,27,28)/b11-10+.
What are the key properties of (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 477.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68748459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).