N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide

C21H22ClFN4O3S — CID 24992922

IUPACN-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C21H22ClFN4O3S/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/h6-11,26H,1-5H3
InChIKeyYDWBMCSTRGWVMY-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.58
Rot. Bonds5

About N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 24992922) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID24992922
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC NameN-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C21H22ClFN4O3S/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/h6-11,26H,1-5H3
InChIKeyYDWBMCSTRGWVMY-UHFFFAOYSA-N
XLogP4.58
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide (CID 24992922) is N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide is CC(=O)c1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is YDWBMCSTRGWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/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/h6-11,26H,1-5H3.
What are the key properties of N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 464.95 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-acetyl-4-methyl-1,2,4-triazol-3-yl)-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 24992922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).