4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide

C25H24ClN3O2S — CID 143141395

IUPAC4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide
SMILESCn1nc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H24ClN3O2S/c1-25(2,3)16-9-12-18(13-10-16)32(31)28-21-14-11-17(26)15-20(21)24(30)23-19-7-5-6-8-22(19)29(4)27-23/h5-15,28H,1-4H3
InChIKeyFZWUOIQHXIKVQD-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.89
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide

4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide (PubChem CID 143141395) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide
PubChem CID143141395
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide
SMILESCn1nc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H24ClN3O2S/c1-25(2,3)16-9-12-18(13-10-16)32(31)28-21-14-11-17(26)15-20(21)24(30)23-19-7-5-6-8-22(19)29(4)27-23/h5-15,28H,1-4H3
InChIKeyFZWUOIQHXIKVQD-UHFFFAOYSA-N
XLogP5.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide (CID 143141395) is 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide is Cn1nc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide?
The InChIKey is FZWUOIQHXIKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-25(2,3)16-9-12-18(13-10-16)32(31)28-21-14-11-17(26)15-20(21)24(30)23-19-7-5-6-8-22(19)29(4)27-23/h5-15,28H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide?
4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide has a molecular weight of 466.01 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide is sourced from PubChem (CID 143141395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).