2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide

C18H15Cl2F4N3O4S — CID 167080474

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC(NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C18H15Cl2F4N3O4S/c1-32(30,31)18-16(24)14(22)13(21)15(23)17(18)27-5-7(6-27)26-12(29)4-25-10-2-8(19)9(20)3-11(10)28/h2-3,7,25,28H,4-6H2,1H3,(H,26,29)
InChIKeyGDVMMCLYKNIDGQ-UHFFFAOYSA-N
MW516.30 g/mol
LogP3.08
Rot. Bonds6

About 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide

2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide (PubChem CID 167080474) has the molecular formula C18H15Cl2F4N3O4S and a molecular weight of 516.30 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide
PubChem CID167080474
Molecular FormulaC18H15Cl2F4N3O4S
Molecular Weight516.30 g/mol
Exact Mass515.01
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC(NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C18H15Cl2F4N3O4S/c1-32(30,31)18-16(24)14(22)13(21)15(23)17(18)27-5-7(6-27)26-12(29)4-25-10-2-8(19)9(20)3-11(10)28/h2-3,7,25,28H,4-6H2,1H3,(H,26,29)
InChIKeyGDVMMCLYKNIDGQ-UHFFFAOYSA-N
XLogP3.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.30
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide (CID 167080474) is 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide is CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC(NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide?
The InChIKey is GDVMMCLYKNIDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F4N3O4S/c1-32(30,31)18-16(24)14(22)13(21)15(23)17(18)27-5-7(6-27)26-12(29)4-25-10-2-8(19)9(20)3-11(10)28/h2-3,7,25,28H,4-6H2,1H3,(H,26,29).
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide?
2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide has a molecular weight of 516.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 167080474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).