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

C23H26ClFN4O3S — CID 24992256

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCOC1
InChIInChI=1S/C23H26ClFN4O3S/c1-23(2,3)15-5-7-16(8-6-15)33(30,31)28-20-12-19(25)18(24)11-17(20)22-27-26-21(29(22)4)14-9-10-32-13-14/h5-8,11-12,14,28H,9-10,13H2,1-4H3
InChIKeyBFHORSDJGZPFOR-UHFFFAOYSA-N
MW493.00 g/mol
LogP4.88
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992256) has the molecular formula C23H26ClFN4O3S and a molecular weight of 493.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992256
Molecular FormulaC23H26ClFN4O3S
Molecular Weight493.00 g/mol
Exact Mass492.14
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCOC1
InChIInChI=1S/C23H26ClFN4O3S/c1-23(2,3)15-5-7-16(8-6-15)33(30,31)28-20-12-19(25)18(24)11-17(20)22-27-26-21(29(22)4)14-9-10-32-13-14/h5-8,11-12,14,28H,9-10,13H2,1-4H3
InChIKeyBFHORSDJGZPFOR-UHFFFAOYSA-N
XLogP4.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 54.88
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-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992256) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCOC1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is BFHORSDJGZPFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S/c1-23(2,3)15-5-7-16(8-6-15)33(30,31)28-20-12-19(25)18(24)11-17(20)22-27-26-21(29(22)4)14-9-10-32-13-14/h5-8,11-12,14,28H,9-10,13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 493.00 g/mol, XLogP of 4.88, 5 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-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).