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

C24H23F2N3O5S — CID 130277864

IUPAC3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H23F2N3O5S/c1-2-35(31,32)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)34-24(25,26)33-21/h3-12,28H,2,13-14,27H2,1H3,(H,29,30)
InChIKeyYEKYYJYNHNCUBH-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.93
Rot. Bonds8

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

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (PubChem CID 130277864) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
PubChem CID130277864
Molecular FormulaC24H23F2N3O5S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H23F2N3O5S/c1-2-35(31,32)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)34-24(25,26)33-21/h3-12,28H,2,13-14,27H2,1H3,(H,29,30)
InChIKeyYEKYYJYNHNCUBH-UHFFFAOYSA-N
XLogP3.93
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-ethylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (CID 130277864) is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is CCS(=O)(=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-ethylsulfonylphenyl)methyl]benzamide?
The InChIKey is YEKYYJYNHNCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c1-2-35(31,32)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)34-24(25,26)33-21/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-ethylsulfonylphenyl)methyl]benzamide?
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 130277864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).