[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate

C17H13BrCl2F2N2O6S — CID 2500275

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13BrCl2F2N2O6S/c18-9-5-12(19)16(13(20)6-9)31(27,28)23-7-15(26)29-8-14(25)24-10-1-3-11(4-2-10)30-17(21)22/h1-6,17,23H,7-8H2,(H,24,25)
InChIKeyVURCTRDIDYBZQF-UHFFFAOYSA-N
MW562.17 g/mol
LogP3.82
Rot. Bonds9

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate (PubChem CID 2500275) has the molecular formula C17H13BrCl2F2N2O6S and a molecular weight of 562.17 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
PubChem CID2500275
Molecular FormulaC17H13BrCl2F2N2O6S
Molecular Weight562.17 g/mol
Exact Mass559.90
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13BrCl2F2N2O6S/c18-9-5-12(19)16(13(20)6-9)31(27,28)23-7-15(26)29-8-14(25)24-10-1-3-11(4-2-10)30-17(21)22/h1-6,17,23H,7-8H2,(H,24,25)
InChIKeyVURCTRDIDYBZQF-UHFFFAOYSA-N
XLogP3.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.17
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 33349708
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 2388045
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate
CID 24670687
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2387543
N-[4-(difluoromethoxy)phenyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 9404964
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2397872
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 2506763
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 35776405
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598019
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821313

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate (CID 2500275) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is VURCTRDIDYBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2F2N2O6S/c18-9-5-12(19)16(13(20)6-9)31(27,28)23-7-15(26)29-8-14(25)24-10-1-3-11(4-2-10)30-17(21)22/h1-6,17,23H,7-8H2,(H,24,25).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 562.17 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2500275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).