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

C24H28ClFN4O3S — CID 24992254

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCCOC1
InChIInChI=1S/C24H28ClFN4O3S/c1-24(2,3)16-7-9-17(10-8-16)34(31,32)29-21-13-20(26)19(25)12-18(21)23-28-27-22(30(23)4)15-6-5-11-33-14-15/h7-10,12-13,15,29H,5-6,11,14H2,1-4H3
InChIKeyJGTWHSZEWRTLJK-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.27
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992254) has the molecular formula C24H28ClFN4O3S and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-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-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992254
Molecular FormulaC24H28ClFN4O3S
Molecular Weight507.03 g/mol
Exact Mass506.16
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCCOC1
InChIInChI=1S/C24H28ClFN4O3S/c1-24(2,3)16-7-9-17(10-8-16)34(31,32)29-21-13-20(26)19(25)12-18(21)23-28-27-22(30(23)4)15-6-5-11-33-14-15/h7-10,12-13,15,29H,5-6,11,14H2,1-4H3
InChIKeyJGTWHSZEWRTLJK-UHFFFAOYSA-N
XLogP5.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.27
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-(oxan-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-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992254) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-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-(oxan-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-(oxan-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)nnc1C1CCCOC1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is JGTWHSZEWRTLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3S/c1-24(2,3)16-7-9-17(10-8-16)34(31,32)29-21-13-20(26)19(25)12-18(21)23-28-27-22(30(23)4)15-6-5-11-33-14-15/h7-10,12-13,15,29H,5-6,11,14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 507.03 g/mol, XLogP of 5.27, 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-(oxan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).