1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C25H23F2N3O5S — CID 59166169

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(C)c1
InChIInChI=1S/C25H23F2N3O5S/c1-14-4-9-21(29-22(14)18-7-6-17(12-15(18)2)36(32,33)28-3)30-23(31)24(10-11-24)16-5-8-19-20(13-16)35-25(26,27)34-19/h4-9,12-13,28H,10-11H2,1-3H3,(H,29,30,31)
InChIKeyDBLRRADDNIGBLK-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.27
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166169) has the molecular formula C25H23F2N3O5S and a molecular weight of 515.54 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166169
Molecular FormulaC25H23F2N3O5S
Molecular Weight515.54 g/mol
Exact Mass515.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(C)c1
InChIInChI=1S/C25H23F2N3O5S/c1-14-4-9-21(29-22(14)18-7-6-17(12-15(18)2)36(32,33)28-3)30-23(31)24(10-11-24)16-5-8-19-20(13-16)35-25(26,27)34-19/h4-9,12-13,28H,10-11H2,1-3H3,(H,29,30,31)
InChIKeyDBLRRADDNIGBLK-UHFFFAOYSA-N
XLogP4.27
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide 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 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166169) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CNS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(C)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is DBLRRADDNIGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5S/c1-14-4-9-21(29-22(14)18-7-6-17(12-15(18)2)36(32,33)28-3)30-23(31)24(10-11-24)16-5-8-19-20(13-16)35-25(26,27)34-19/h4-9,12-13,28H,10-11H2,1-3H3,(H,29,30,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[2-methyl-4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).