2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

C18H19F2N3O5S — CID 29467271

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H19F2N3O5S/c1-23(2)29(25,26)16-6-4-3-5-12(16)10-22-17(24)11-21-13-7-8-14-15(9-13)28-18(19,20)27-14/h3-9,21H,10-11H2,1-2H3,(H,22,24)
InChIKeyWTTHFHNTLJGANI-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 29467271) has the molecular formula C18H19F2N3O5S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID29467271
Molecular FormulaC18H19F2N3O5S
Molecular Weight427.43 g/mol
Exact Mass427.10
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H19F2N3O5S/c1-23(2)29(25,26)16-6-4-3-5-12(16)10-22-17(24)11-21-13-7-8-14-15(9-13)28-18(19,20)27-14/h3-9,21H,10-11H2,1-2H3,(H,22,24)
InChIKeyWTTHFHNTLJGANI-UHFFFAOYSA-N
XLogP1.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2223231
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CID 2279484
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CID 26908240
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CID 645332
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CID 645581
CID 645581
CID 648192
CID 648192
CID 656130
CID 656130
CID 982218
CID 982218
CID 986751
CID 986751
CID 1000949
CID 1000949
CID 1076329
CID 1076329
CID 1077681
CID 1077681

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide (CID 29467271) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide is CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is WTTHFHNTLJGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S/c1-23(2)29(25,26)16-6-4-3-5-12(16)10-22-17(24)11-21-13-7-8-14-15(9-13)28-18(19,20)27-14/h3-9,21H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 427.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 29467271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).