1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole

C20H21N3O4S — CID 71049923

IUPAC1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole
SMILESO=C(NS(=O)O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C20H21N3O4S/c24-19(21-28(26)27)14-11-12-18-17(13-14)20(25)23(16-9-5-2-6-10-16)22(18)15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8H2,(H,21,24)(H,26,27)
InChIKeyZIRHPUCPAFODBX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.16
Rot. Bonds4

About 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole

1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole (PubChem CID 71049923) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole.

Molecular Properties

Compound Name1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole
PubChem CID71049923
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole
SMILESO=C(NS(=O)O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C20H21N3O4S/c24-19(21-28(26)27)14-11-12-18-17(13-14)20(25)23(16-9-5-2-6-10-16)22(18)15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8H2,(H,21,24)(H,26,27)
InChIKeyZIRHPUCPAFODBX-UHFFFAOYSA-N
XLogP3.16
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole?
The IUPAC name of 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole (CID 71049923) is 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole.
What is the SMILES notation for 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole?
The canonical SMILES for 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole is O=C(NS(=O)O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole?
The InChIKey is ZIRHPUCPAFODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19(21-28(26)27)14-11-12-18-17(13-14)20(25)23(16-9-5-2-6-10-16)22(18)15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8H2,(H,21,24)(H,26,27).
What are the key properties of 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole?
1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole has a molecular weight of 399.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-oxo-2-phenyl-5-(sulfinocarbamoyl)indazole is sourced from PubChem (CID 71049923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).