2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C18H13F3N4O4S — CID 155423039

IUPAC2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)c(F)cc3F)c12
InChIInChI=1S/C18H13F3N4O4S/c1-28-14-5-10(9-25-4-2-3-22-25)6-15-17(14)18(23-29-15)24-30(26,27)16-8-12(20)11(19)7-13(16)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVMBFCTZUGBZIJK-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.30
Rot. Bonds6

About 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155423039) has the molecular formula C18H13F3N4O4S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155423039
Molecular FormulaC18H13F3N4O4S
Molecular Weight438.39 g/mol
Exact Mass438.06
IUPAC Name2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)c(F)cc3F)c12
InChIInChI=1S/C18H13F3N4O4S/c1-28-14-5-10(9-25-4-2-3-22-25)6-15-17(14)18(23-29-15)24-30(26,27)16-8-12(20)11(19)7-13(16)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVMBFCTZUGBZIJK-UHFFFAOYSA-N
XLogP3.30
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155423039) is 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)c(F)cc3F)c12.
What is the InChIKey of 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is VMBFCTZUGBZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S/c1-28-14-5-10(9-25-4-2-3-22-25)6-15-17(14)18(23-29-15)24-30(26,27)16-8-12(20)11(19)7-13(16)21/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 438.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155423039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).