3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

C24H20Cl2F5N5O8S — CID 137481665

IUPAC3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChIInChI=1S/C16H14F5N5O5S.C8H6Cl2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,11H,7H2,1-2H3,(H,24,25);2-3H,1H3,(H,11,12)
InChIKeySILBFQAZUTWUJO-UHFFFAOYSA-N
MW704.41 g/mol
LogP5.31
Rot. Bonds10

About 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 137481665) has the molecular formula C24H20Cl2F5N5O8S and a molecular weight of 704.41 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID137481665
Molecular FormulaC24H20Cl2F5N5O8S
Molecular Weight704.41 g/mol
Exact Mass703.03
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChIInChI=1S/C16H14F5N5O5S.C8H6Cl2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,11H,7H2,1-2H3,(H,24,25);2-3H,1H3,(H,11,12)
InChIKeySILBFQAZUTWUJO-UHFFFAOYSA-N
XLogP5.31
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 137481735
2-(1,3-difluoropropan-2-yloxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 18366176
N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 143257545
2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid
CID 57405430
3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide
CID 86582970
N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methoxybenzenesulfonamide
CID 15477113
N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(trifluoromethyl)benzenesulfonamide
CID 167499408
sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate
CID 169437954
5-methoxy-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonyl chloride
CID 19809842
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
(3-chloro-2,6-dimethoxyphenyl)-(2-chloro-6-methoxyphenyl)methanone
CID 152725643
2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 12056874

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 137481665) is 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide is COc1c(Cl)ccc(Cl)c1C(=O)O.COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SILBFQAZUTWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N5O5S.C8H6Cl2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,11H,7H2,1-2H3,(H,24,25);2-3H,1H3,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 704.41 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 137481665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).