3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide

C24H23F2N3O4S — CID 146261828

IUPAC3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-2-34(31)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)33-24(25,26)32-21/h3-12,28H,2,13-14,27H2,1H3,(H,29,30)
InChIKeyGNHJFTTYGLEDAR-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.26
Rot. Bonds8

About 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide (PubChem CID 146261828) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
PubChem CID146261828
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-2-34(31)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)33-24(25,26)32-21/h3-12,28H,2,13-14,27H2,1H3,(H,29,30)
InChIKeyGNHJFTTYGLEDAR-UHFFFAOYSA-N
XLogP4.26
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide?
The IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide (CID 146261828) is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide?
The canonical SMILES for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide is CCS(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1.
What is the InChIKey of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide?
The InChIKey is GNHJFTTYGLEDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-2-34(31)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)33-24(25,26)32-21/h3-12,28H,2,13-14,27H2,1H3,(H,29,30).
What are the key properties of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide?
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide has a molecular weight of 487.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide is sourced from PubChem (CID 146261828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).