4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide

C18H21ClF2N4O4S — CID 118432599

IUPAC4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
SMILESCC(C)N(C)c1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc2F)cc1Cl
InChIInChI=1S/C18H21ClF2N4O4S/c1-10(2)25(5)17-13(19)6-11(9-22-17)29-16-8-14(20)12(7-15(16)21)18(26)23-30(27,28)24(3)4/h6-10H,1-5H3,(H,23,26)
InChIKeyZBZGKBARGFXEQE-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.19
Rot. Bonds7

About 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide

4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide (PubChem CID 118432599) has the molecular formula C18H21ClF2N4O4S and a molecular weight of 462.91 g/mol. Its IUPAC name is 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
PubChem CID118432599
Molecular FormulaC18H21ClF2N4O4S
Molecular Weight462.91 g/mol
Exact Mass462.09
IUPAC Name4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
SMILESCC(C)N(C)c1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc2F)cc1Cl
InChIInChI=1S/C18H21ClF2N4O4S/c1-10(2)25(5)17-13(19)6-11(9-22-17)29-16-8-14(20)12(7-15(16)21)18(26)23-30(27,28)24(3)4/h6-10H,1-5H3,(H,23,26)
InChIKeyZBZGKBARGFXEQE-UHFFFAOYSA-N
XLogP3.19
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The IUPAC name of 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide (CID 118432599) is 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide.
What is the SMILES notation for 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The canonical SMILES for 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide is CC(C)N(C)c1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc2F)cc1Cl.
What is the InChIKey of 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The InChIKey is ZBZGKBARGFXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O4S/c1-10(2)25(5)17-13(19)6-11(9-22-17)29-16-8-14(20)12(7-15(16)21)18(26)23-30(27,28)24(3)4/h6-10H,1-5H3,(H,23,26).
What are the key properties of 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide has a molecular weight of 462.91 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide is sourced from PubChem (CID 118432599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).