2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C18H17Br2FN4O3S — CID 58500077

IUPAC2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C18H17Br2FN4O3S/c1-3-25-17(22-23-18(25)28-14-7-5-13(21)6-8-14)11(2)24-29(26,27)16-9-4-12(19)10-15(16)20/h4-11,24H,3H2,1-2H3/t11-/m1/s1
InChIKeyBCQBNMKIPZTHOI-LLVKDONJSA-N
MW548.23 g/mol
LogP4.79
Rot. Bonds7

About 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58500077) has the molecular formula C18H17Br2FN4O3S and a molecular weight of 548.23 g/mol. Its IUPAC name is 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID58500077
Molecular FormulaC18H17Br2FN4O3S
Molecular Weight548.23 g/mol
Exact Mass545.94
IUPAC Name2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C18H17Br2FN4O3S/c1-3-25-17(22-23-18(25)28-14-7-5-13(21)6-8-14)11(2)24-29(26,27)16-9-4-12(19)10-15(16)20/h4-11,24H,3H2,1-2H3/t11-/m1/s1
InChIKeyBCQBNMKIPZTHOI-LLVKDONJSA-N
XLogP4.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58500077) is 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is BCQBNMKIPZTHOI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17Br2FN4O3S/c1-3-25-17(22-23-18(25)28-14-7-5-13(21)6-8-14)11(2)24-29(26,27)16-9-4-12(19)10-15(16)20/h4-11,24H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 548.23 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58500077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).