methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate

C16H12Cl2F4N2O4S — CID 11488354

IUPACmethyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2F4N2O4S/c1-24(7-14(25)28-2)29(26,27)13-4-9(12(19)5-10(13)17)15-11(18)3-8(6-23-15)16(20,21)22/h3-6H,7H2,1-2H3
InChIKeyIYGPETOXBXDZAE-UHFFFAOYSA-N
MW475.25 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate

methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate (PubChem CID 11488354) has the molecular formula C16H12Cl2F4N2O4S and a molecular weight of 475.25 g/mol. Its IUPAC name is methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
PubChem CID11488354
Molecular FormulaC16H12Cl2F4N2O4S
Molecular Weight475.25 g/mol
Exact Mass473.98
IUPAC Namemethyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2F4N2O4S/c1-24(7-14(25)28-2)29(26,27)13-4-9(12(19)5-10(13)17)15-11(18)3-8(6-23-15)16(20,21)22/h3-6H,7H2,1-2H3
InChIKeyIYGPETOXBXDZAE-UHFFFAOYSA-N
XLogP4.01
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate (CID 11488354) is methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl.
What is the InChIKey of methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate?
The InChIKey is IYGPETOXBXDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F4N2O4S/c1-24(7-14(25)28-2)29(26,27)13-4-9(12(19)5-10(13)17)15-11(18)3-8(6-23-15)16(20,21)22/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate?
methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate has a molecular weight of 475.25 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate is sourced from PubChem (CID 11488354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).