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

C21H24ClFN4O3S — CID 24992583

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(O)c1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C21H24ClFN4O3S/c1-12(28)19-24-25-20(27(19)5)15-10-16(22)17(23)11-18(15)26-31(29,30)14-8-6-13(7-9-14)21(2,3)4/h6-12,26,28H,1-5H3
InChIKeyISCLJRKVKVZAEI-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.43
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992583) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992583
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(O)c1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C21H24ClFN4O3S/c1-12(28)19-24-25-20(27(19)5)15-10-16(22)17(23)11-18(15)26-31(29,30)14-8-6-13(7-9-14)21(2,3)4/h6-12,26,28H,1-5H3
InChIKeyISCLJRKVKVZAEI-UHFFFAOYSA-N
XLogP4.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992583) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CC(O)c1nnc(-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-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is ISCLJRKVKVZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-12(28)19-24-25-20(27(19)5)15-10-16(22)17(23)11-18(15)26-31(29,30)14-8-6-13(7-9-14)21(2,3)4/h6-12,26,28H,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 466.97 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 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-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).