methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate

C24H22N4O5S — CID 134149620

IUPACmethyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C24H22N4O5S/c1-33-23(30)13-12-22(29)25-17-7-5-6-16(14-17)24-20-15-18(10-11-21(20)26-27-24)28-34(31,32)19-8-3-2-4-9-19/h2-11,14-15,28H,12-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyRMJGEOPKVZZYTL-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.92
Rot. Bonds8

About methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate

methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate (PubChem CID 134149620) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate
PubChem CID134149620
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Namemethyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C24H22N4O5S/c1-33-23(30)13-12-22(29)25-17-7-5-6-16(14-17)24-20-15-18(10-11-21(20)26-27-24)28-34(31,32)19-8-3-2-4-9-19/h2-11,14-15,28H,12-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyRMJGEOPKVZZYTL-UHFFFAOYSA-N
XLogP3.92
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate (CID 134149620) is methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1.
What is the InChIKey of methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate?
The InChIKey is RMJGEOPKVZZYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-33-23(30)13-12-22(29)25-17-7-5-6-16(14-17)24-20-15-18(10-11-21(20)26-27-24)28-34(31,32)19-8-3-2-4-9-19/h2-11,14-15,28H,12-13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate?
methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate has a molecular weight of 478.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 134149620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).