4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C22H26ClFN4O3S — CID 24992586

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCOCCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H26ClFN4O3S/c1-22(2,3)14-6-8-15(9-7-14)32(29,30)27-19-13-18(24)17(23)12-16(19)21-26-25-20(28(21)4)10-11-31-5/h6-9,12-13,27H,10-11H2,1-5H3
InChIKeyHDBKGPVSDQHNRS-UHFFFAOYSA-N
MW480.99 g/mol
LogP4.56
Rot. Bonds7

About 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992586) has the molecular formula C22H26ClFN4O3S and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992586
Molecular FormulaC22H26ClFN4O3S
Molecular Weight480.99 g/mol
Exact Mass480.14
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCOCCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C22H26ClFN4O3S/c1-22(2,3)14-6-8-15(9-7-14)32(29,30)27-19-13-18(24)17(23)12-16(19)21-26-25-20(28(21)4)10-11-31-5/h6-9,12-13,27H,10-11H2,1-5H3
InChIKeyHDBKGPVSDQHNRS-UHFFFAOYSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992586) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is COCCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is HDBKGPVSDQHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3S/c1-22(2,3)14-6-8-15(9-7-14)32(29,30)27-19-13-18(24)17(23)12-16(19)21-26-25-20(28(21)4)10-11-31-5/h6-9,12-13,27H,10-11H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 480.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-methoxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).