ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate

C22H18Cl2F2N2O6S2 — CID 140509497

IUPACethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ncc(Cl)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2F2N2O6S2/c1-2-34-20(29)12-35(30,31)28-22-18(9-14(24)11-27-22)21(17-10-15(25)5-8-19(17)26)36(32,33)16-6-3-13(23)4-7-16/h3-11,21H,2,12H2,1H3,(H,27,28)
InChIKeyCSHFKRPEWPDPOX-UHFFFAOYSA-N
MW579.43 g/mol
LogP4.53
Rot. Bonds9

About ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate

ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate (PubChem CID 140509497) has the molecular formula C22H18Cl2F2N2O6S2 and a molecular weight of 579.43 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
PubChem CID140509497
Molecular FormulaC22H18Cl2F2N2O6S2
Molecular Weight579.43 g/mol
Exact Mass578.00
IUPAC Nameethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ncc(Cl)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2F2N2O6S2/c1-2-34-20(29)12-35(30,31)28-22-18(9-14(24)11-27-22)21(17-10-15(25)5-8-19(17)26)36(32,33)16-6-3-13(23)4-7-16/h3-11,21H,2,12H2,1H3,(H,27,28)
InChIKeyCSHFKRPEWPDPOX-UHFFFAOYSA-N
XLogP4.53
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
CID 58734245
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine
CID 23114561
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-[(dimethylsulfamoylamino)methyl]pyridine
CID 59750939
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
CID 174500756
2-[2-[[4-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-5-methyl-2-pyridinyl]amino]ethoxy]ethanol
CID 142980725
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
CID 163732417
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
CID 23114844
tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 59750733
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate (CID 140509497) is ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ncc(Cl)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate?
The InChIKey is CSHFKRPEWPDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N2O6S2/c1-2-34-20(29)12-35(30,31)28-22-18(9-14(24)11-27-22)21(17-10-15(25)5-8-19(17)26)36(32,33)16-6-3-13(23)4-7-16/h3-11,21H,2,12H2,1H3,(H,27,28).
What are the key properties of ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate?
ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate has a molecular weight of 579.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate is sourced from PubChem (CID 140509497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).