4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide

C26H28N4O2S — CID 129173768

IUPAC4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide
SMILESCc1nn(C)c(C)c1NS(=O)c1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N4O2S/c1-19-26(20(2)30(3)28-19)29-33(31)25-15-9-21(10-16-25)17-27-23-11-13-24(14-12-23)32-18-22-7-5-4-6-8-22/h4-16,27,29H,17-18H2,1-3H3
InChIKeyBWMDXBPHGRKSQH-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.36
Rot. Bonds9

About 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide

4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide (PubChem CID 129173768) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide
PubChem CID129173768
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide
SMILESCc1nn(C)c(C)c1NS(=O)c1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N4O2S/c1-19-26(20(2)30(3)28-19)29-33(31)25-15-9-21(10-16-25)17-27-23-11-13-24(14-12-23)32-18-22-7-5-4-6-8-22/h4-16,27,29H,17-18H2,1-3H3
InChIKeyBWMDXBPHGRKSQH-UHFFFAOYSA-N
XLogP5.36
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide?
The IUPAC name of 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide (CID 129173768) is 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide?
The canonical SMILES for 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide is Cc1nn(C)c(C)c1NS(=O)c1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide?
The InChIKey is BWMDXBPHGRKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-19-26(20(2)30(3)28-19)29-33(31)25-15-9-21(10-16-25)17-27-23-11-13-24(14-12-23)32-18-22-7-5-4-6-8-22/h4-16,27,29H,17-18H2,1-3H3.
What are the key properties of 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide?
4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide has a molecular weight of 460.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylmethoxyanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 129173768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).