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

C23H19F2N3O5S — CID 59166050

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H19F2N3O5S/c1-13-5-8-19(27-20(13)14-3-2-4-16(11-14)34(26,30)31)28-21(29)22(9-10-22)15-6-7-17-18(12-15)33-23(24,25)32-17/h2-8,11-12H,9-10H2,1H3,(H2,26,30,31)(H,27,28,29)
InChIKeyMDYLQAZKBMXXHR-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.70
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166050) has the molecular formula C23H19F2N3O5S and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166050
Molecular FormulaC23H19F2N3O5S
Molecular Weight487.48 g/mol
Exact Mass487.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H19F2N3O5S/c1-13-5-8-19(27-20(13)14-3-2-4-16(11-14)34(26,30)31)28-21(29)22(9-10-22)15-6-7-17-18(12-15)33-23(24,25)32-17/h2-8,11-12H,9-10H2,1H3,(H2,26,30,31)(H,27,28,29)
InChIKeyMDYLQAZKBMXXHR-UHFFFAOYSA-N
XLogP3.70
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166050) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is MDYLQAZKBMXXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5S/c1-13-5-8-19(27-20(13)14-3-2-4-16(11-14)34(26,30)31)28-21(29)22(9-10-22)15-6-7-17-18(12-15)33-23(24,25)32-17/h2-8,11-12H,9-10H2,1H3,(H2,26,30,31)(H,27,28,29).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 3.70, 5 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-(3-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).