N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide

C28H24N4O4S — CID 134581272

IUPACN'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide
SMILESCOc1ccc(Cn2ncc3c(C(=O)NNS(=O)(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C28H24N4O4S/c1-36-23-14-12-20(13-15-23)19-32-27-17-22(21-8-4-2-5-9-21)16-25(26(27)18-29-32)28(33)30-31-37(34,35)24-10-6-3-7-11-24/h2-18,31H,19H2,1H3,(H,30,33)
InChIKeyFUMBPJMBYNJBOO-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.38
Rot. Bonds8

About N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide

N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide (PubChem CID 134581272) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide
PubChem CID134581272
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC NameN'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide
SMILESCOc1ccc(Cn2ncc3c(C(=O)NNS(=O)(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C28H24N4O4S/c1-36-23-14-12-20(13-15-23)19-32-27-17-22(21-8-4-2-5-9-21)16-25(26(27)18-29-32)28(33)30-31-37(34,35)24-10-6-3-7-11-24/h2-18,31H,19H2,1H3,(H,30,33)
InChIKeyFUMBPJMBYNJBOO-UHFFFAOYSA-N
XLogP4.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide (CID 134581272) is N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide is COc1ccc(Cn2ncc3c(C(=O)NNS(=O)(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1.
What is the InChIKey of N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide?
The InChIKey is FUMBPJMBYNJBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-36-23-14-12-20(13-15-23)19-32-27-17-22(21-8-4-2-5-9-21)16-25(26(27)18-29-32)28(33)30-31-37(34,35)24-10-6-3-7-11-24/h2-18,31H,19H2,1H3,(H,30,33).
What are the key properties of N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide?
N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide has a molecular weight of 512.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide is sourced from PubChem (CID 134581272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).