(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid

C23H18N4O5S — CID 134143295

IUPAC(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3cc(NS(=O)(=O)c4ccccc4)ccc23)c1
InChIInChI=1S/C23H18N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-10-9-17(14-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-14,27H,(H,24,28)(H,25,26)(H,29,30)/b12-11-
InChIKeyIKGYLDBNGRWQRR-QXMHVHEDSA-N
MW462.49 g/mol
LogP3.61
Rot. Bonds7

About (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (PubChem CID 134143295) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
PubChem CID134143295
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3cc(NS(=O)(=O)c4ccccc4)ccc23)c1
InChIInChI=1S/C23H18N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-10-9-17(14-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-14,27H,(H,24,28)(H,25,26)(H,29,30)/b12-11-
InChIKeyIKGYLDBNGRWQRR-QXMHVHEDSA-N
XLogP3.61
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (CID 134143295) is (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3cc(NS(=O)(=O)c4ccccc4)ccc23)c1.
What is the InChIKey of (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is IKGYLDBNGRWQRR-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H18N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-10-9-17(14-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-14,27H,(H,24,28)(H,25,26)(H,29,30)/b12-11-.
What are the key properties of (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 462.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[6-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134143295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).