4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide

C21H17Cl2FN2O5S — CID 91884603

IUPAC4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
SMILESCOc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cccc(Cl)c2C)c(Cl)c1
InChIInChI=1S/C21H17Cl2FN2O5S/c1-11-15(22)5-4-6-18(11)31-21-16(23)7-12(10-25-21)13-8-17(24)14(9-19(13)30-2)20(27)26-32(3,28)29/h4-10H,1-3H3,(H,26,27)
InChIKeyUJFFFECOXNLCKU-UHFFFAOYSA-N
MW499.35 g/mol
LogP4.99
Rot. Bonds6

About 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide

4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide (PubChem CID 91884603) has the molecular formula C21H17Cl2FN2O5S and a molecular weight of 499.35 g/mol. Its IUPAC name is 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
PubChem CID91884603
Molecular FormulaC21H17Cl2FN2O5S
Molecular Weight499.35 g/mol
Exact Mass498.02
IUPAC Name4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
SMILESCOc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cccc(Cl)c2C)c(Cl)c1
InChIInChI=1S/C21H17Cl2FN2O5S/c1-11-15(22)5-4-6-18(11)31-21-16(23)7-12(10-25-21)13-8-17(24)14(9-19(13)30-2)20(27)26-32(3,28)29/h4-10H,1-3H3,(H,26,27)
InChIKeyUJFFFECOXNLCKU-UHFFFAOYSA-N
XLogP4.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434
4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 122422365
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
4-(2,3-dichlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667432
4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422539
4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
CID 122422407
4-(3-chlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66767003
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide (CID 91884603) is 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide is COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cccc(Cl)c2C)c(Cl)c1.
What is the InChIKey of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide?
The InChIKey is UJFFFECOXNLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O5S/c1-11-15(22)5-4-6-18(11)31-21-16(23)7-12(10-25-21)13-8-17(24)14(9-19(13)30-2)20(27)26-32(3,28)29/h4-10H,1-3H3,(H,26,27).
What are the key properties of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide?
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide has a molecular weight of 499.35 g/mol, XLogP of 4.99, 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-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 91884603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).