4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid

C23H20N4O5S — CID 134152243

IUPAC4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C23H20N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-14-17(9-10-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-10,13-14,27H,11-12H2,(H,24,28)(H,25,26)(H,29,30)
InChIKeyKECHWBXSWDUXLA-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.83
Rot. Bonds8

About 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid

4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid (PubChem CID 134152243) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid
PubChem CID134152243
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C23H20N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-14-17(9-10-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-10,13-14,27H,11-12H2,(H,24,28)(H,25,26)(H,29,30)
InChIKeyKECHWBXSWDUXLA-UHFFFAOYSA-N
XLogP3.83
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid (CID 134152243) is 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1.
What is the InChIKey of 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid?
The InChIKey is KECHWBXSWDUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-21(11-12-22(29)30)24-16-6-4-5-15(13-16)23-19-14-17(9-10-20(19)25-26-23)27-33(31,32)18-7-2-1-3-8-18/h1-10,13-14,27H,11-12H2,(H,24,28)(H,25,26)(H,29,30).
What are the key properties of 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid?
4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid has a molecular weight of 464.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 134152243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).