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

C23H28ClFN4O3S — CID 24992584

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CC(C)(C)O)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClFN4O3S/c1-22(2,3)14-7-9-15(10-8-14)33(31,32)28-19-12-18(25)17(24)11-16(19)21-27-26-20(29(21)6)13-23(4,5)30/h7-12,28,30H,13H2,1-6H3
InChIKeyQTFPWPNEVCCHJO-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.69
Rot. Bonds6

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992584) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992584
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CC(C)(C)O)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClFN4O3S/c1-22(2,3)14-7-9-15(10-8-14)33(31,32)28-19-12-18(25)17(24)11-16(19)21-27-26-20(29(21)6)13-23(4,5)30/h7-12,28,30H,13H2,1-6H3
InChIKeyQTFPWPNEVCCHJO-UHFFFAOYSA-N
XLogP4.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992584) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(CC(C)(C)O)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is QTFPWPNEVCCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c1-22(2,3)14-7-9-15(10-8-14)33(31,32)28-19-12-18(25)17(24)11-16(19)21-27-26-20(29(21)6)13-23(4,5)30/h7-12,28,30H,13H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 495.02 g/mol, XLogP of 4.69, 6 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-(2-hydroxy-2-methylpropyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).