4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide

C18H19ClF2N4O4S — CID 118432601

IUPAC4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCCC3)c(Cl)c2)cc1F
InChIInChI=1S/C18H19ClF2N4O4S/c1-24(2)30(27,28)23-18(26)12-8-15(21)16(9-14(12)20)29-11-7-13(19)17(22-10-11)25-5-3-4-6-25/h7-10H,3-6H2,1-2H3,(H,23,26)
InChIKeyHVTSIBWOKCGSJA-UHFFFAOYSA-N
MW460.89 g/mol
LogP2.94
Rot. Bonds6

About 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide

4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide (PubChem CID 118432601) has the molecular formula C18H19ClF2N4O4S and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
PubChem CID118432601
Molecular FormulaC18H19ClF2N4O4S
Molecular Weight460.89 g/mol
Exact Mass460.08
IUPAC Name4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCCC3)c(Cl)c2)cc1F
InChIInChI=1S/C18H19ClF2N4O4S/c1-24(2)30(27,28)23-18(26)12-8-15(21)16(9-14(12)20)29-11-7-13(19)17(22-10-11)25-5-3-4-6-25/h7-10H,3-6H2,1-2H3,(H,23,26)
InChIKeyHVTSIBWOKCGSJA-UHFFFAOYSA-N
XLogP2.94
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-chloro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide;formic acid
CID 118432619
4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
CID 118432599
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide
CID 72950465
4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid
CID 58042424
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
5-chloro-N-(dimethylsulfamoyl)-2-fluoro-4-(spiro[3.5]nonan-7-ylmethoxy)benzamide
CID 86702851
4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
CID 86702885
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-(methylsulfamoyl)benzamide
CID 72949434
N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide
CID 90021610
4-(3-chlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66767003
4-(2,3-dichlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667432
4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
CID 71616023

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The IUPAC name of 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide (CID 118432601) is 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide.
What is the SMILES notation for 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The canonical SMILES for 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide is CN(C)S(=O)(=O)NC(=O)c1cc(F)c(Oc2cnc(N3CCCC3)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
The InChIKey is HVTSIBWOKCGSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O4S/c1-24(2)30(27,28)23-18(26)12-8-15(21)16(9-14(12)20)29-11-7-13(19)17(22-10-11)25-5-3-4-6-25/h7-10H,3-6H2,1-2H3,(H,23,26).
What are the key properties of 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide?
4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide has a molecular weight of 460.89 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide is sourced from PubChem (CID 118432601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).