N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide

C30H33F3N4O3S — CID 10393533

IUPACN-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H33F3N4O3S/c1-5-6-15-27-34-37(25-13-9-8-12-24(25)30(31,32)33)28(38)36(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)41(39,40)35-29(2,3)4/h7-14,16-19,35H,5-6,15,20H2,1-4H3
InChIKeyBWRDIWSWNXKHCG-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.19
Rot. Bonds9

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

N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 10393533) has the molecular formula C30H33F3N4O3S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
PubChem CID10393533
Molecular FormulaC30H33F3N4O3S
Molecular Weight586.68 g/mol
Exact Mass586.22
IUPAC NameN-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H33F3N4O3S/c1-5-6-15-27-34-37(25-13-9-8-12-24(25)30(31,32)33)28(38)36(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)41(39,40)35-29(2,3)4/h7-14,16-19,35H,5-6,15,20H2,1-4H3
InChIKeyBWRDIWSWNXKHCG-UHFFFAOYSA-N
XLogP6.19
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 10349512
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10233056
N-tert-butyl-2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 10348535
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide
CID 10417031
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 10032850
3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide
CID 10169183
N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10009288
N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide
CID 10326971
2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 19102788
N-tert-butyl-2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
CID 10529180
N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide
CID 19939468

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide (CID 10393533) is N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is BWRDIWSWNXKHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O3S/c1-5-6-15-27-34-37(25-13-9-8-12-24(25)30(31,32)33)28(38)36(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)41(39,40)35-29(2,3)4/h7-14,16-19,35H,5-6,15,20H2,1-4H3.
What are the key properties of N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 586.68 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10393533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).