N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide

C27H25F3N4O2S — CID 25098003

IUPACN-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ncccc2-c2ccccc2S(=O)(=O)NC(C)(C)C)n1
InChIInChI=1S/C27H25F3N4O2S/c1-17-14-19(18-11-12-24(32-16-18)27(28,29)30)15-22(33-17)25-21(9-7-13-31-25)20-8-5-6-10-23(20)37(35,36)34-26(2,3)4/h5-16,34H,1-4H3
InChIKeyDSNOEIGYAXYOMG-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.28
Rot. Bonds5

About N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide

N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide (PubChem CID 25098003) has the molecular formula C27H25F3N4O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide
PubChem CID25098003
Molecular FormulaC27H25F3N4O2S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC NameN-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ncccc2-c2ccccc2S(=O)(=O)NC(C)(C)C)n1
InChIInChI=1S/C27H25F3N4O2S/c1-17-14-19(18-11-12-24(32-16-18)27(28,29)30)15-22(33-17)25-21(9-7-13-31-25)20-8-5-6-10-23(20)37(35,36)34-26(2,3)4/h5-16,34H,1-4H3
InChIKeyDSNOEIGYAXYOMG-UHFFFAOYSA-N
XLogP6.28
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide
CID 144826593
2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane
CID 159683327
N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313552
5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 3314010
N-tert-butyl-2-(2-fluorophenyl)benzenesulfonamide
CID 68896231
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
6-[6-(trifluoromethyl)-3-pyridinyl]quinoline
CID 175877978
2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313311
2-(2-aminophenyl)-N-tert-butylbenzenesulfonamide
CID 18545780
N-[1-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine
CID 150372248
2-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 142726481
6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]quinazoline
CID 122534079

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide (CID 25098003) is N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ncccc2-c2ccccc2S(=O)(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is DSNOEIGYAXYOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S/c1-17-14-19(18-11-12-24(32-16-18)27(28,29)30)15-22(33-17)25-21(9-7-13-31-25)20-8-5-6-10-23(20)37(35,36)34-26(2,3)4/h5-16,34H,1-4H3.
What are the key properties of N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 526.58 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 25098003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).