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

C24H28ClFN4O4S — CID 24992919

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCOCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCOC1
InChIInChI=1S/C24H28ClFN4O4S/c1-24(2,3)15-5-7-17(8-6-15)35(31,32)29-21-12-20(26)19(25)11-18(21)23-28-27-22(14-33-4)30(23)16-9-10-34-13-16/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3
InChIKeyBKLHCGXOXHBPNG-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.94
Rot. Bonds7

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992919) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992919
Molecular FormulaC24H28ClFN4O4S
Molecular Weight523.03 g/mol
Exact Mass522.15
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCOCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCOC1
InChIInChI=1S/C24H28ClFN4O4S/c1-24(2,3)15-5-7-17(8-6-15)35(31,32)29-21-12-20(26)19(25)11-18(21)23-28-27-22(14-33-4)30(23)16-9-10-34-13-16/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3
InChIKeyBKLHCGXOXHBPNG-UHFFFAOYSA-N
XLogP4.94
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992919) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(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-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is COCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C1CCOC1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is BKLHCGXOXHBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O4S/c1-24(2,3)15-5-7-17(8-6-15)35(31,32)29-21-12-20(26)19(25)11-18(21)23-28-27-22(14-33-4)30(23)16-9-10-34-13-16/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 523.03 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).