5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

C21H24N6O3S — CID 175258867

IUPAC5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESC=CS(=O)(=O)Nc1ccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C21H24N6O3S/c1-3-31(29,30)25-16-6-9-19-18(14-16)20(24-23-19)21(28)22-15-4-7-17(8-5-15)27-12-10-26(2)11-13-27/h3-9,14,25H,1,10-13H2,2H3,(H,22,28)(H,23,24)
InChIKeyZBNBQDOPIRRCDX-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.45
Rot. Bonds6

About 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (PubChem CID 175258867) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
PubChem CID175258867
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESC=CS(=O)(=O)Nc1ccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C21H24N6O3S/c1-3-31(29,30)25-16-6-9-19-18(14-16)20(24-23-19)21(28)22-15-4-7-17(8-5-15)27-12-10-26(2)11-13-27/h3-9,14,25H,1,10-13H2,2H3,(H,22,28)(H,23,24)
InChIKeyZBNBQDOPIRRCDX-UHFFFAOYSA-N
XLogP2.45
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (CID 175258867) is 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is C=CS(=O)(=O)Nc1ccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2c1.
What is the InChIKey of 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The InChIKey is ZBNBQDOPIRRCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-3-31(29,30)25-16-6-9-19-18(14-16)20(24-23-19)21(28)22-15-4-7-17(8-5-15)27-12-10-26(2)11-13-27/h3-9,14,25H,1,10-13H2,2H3,(H,22,28)(H,23,24).
What are the key properties of 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 175258867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).