[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate

C22H24ClFN4O4S — CID 66908454

IUPAC[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H24ClFN4O4S/c1-13(29)32-12-20-25-26-21(28(20)5)16-10-17(23)18(24)11-19(16)27-33(30,31)15-8-6-14(7-9-15)22(2,3)4/h6-11,27H,12H2,1-5H3
InChIKeyQUWVFOPOLVGMLI-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.44
Rot. Bonds6

About [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate

[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate (PubChem CID 66908454) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
PubChem CID66908454
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H24ClFN4O4S/c1-13(29)32-12-20-25-26-21(28(20)5)16-10-17(23)18(24)11-19(16)27-33(30,31)15-8-6-14(7-9-15)22(2,3)4/h6-11,27H,12H2,1-5H3
InChIKeyQUWVFOPOLVGMLI-UHFFFAOYSA-N
XLogP4.44
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The IUPAC name of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate (CID 66908454) is [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The canonical SMILES for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate is CC(=O)OCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The InChIKey is QUWVFOPOLVGMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-13(29)32-12-20-25-26-21(28(20)5)16-10-17(23)18(24)11-19(16)27-33(30,31)15-8-6-14(7-9-15)22(2,3)4/h6-11,27H,12H2,1-5H3.
What are the key properties of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate has a molecular weight of 494.98 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate is sourced from PubChem (CID 66908454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).