4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide

C24H27N5O2S2 — CID 46380201

IUPAC4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n2nc(C)nc2n1
InChIInChI=1S/C24H27N5O2S2/c1-6-18-15-22(29-23(26-18)25-16(2)27-29)32-20-11-9-19(10-12-20)28-33(30,31)21-13-7-17(8-14-21)24(3,4)5/h7-15,28H,6H2,1-5H3
InChIKeyODSHWGPIGHTBRV-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.24
Rot. Bonds6

About 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 46380201) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID46380201
Molecular FormulaC24H27N5O2S2
Molecular Weight481.65 g/mol
Exact Mass481.16
IUPAC Name4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n2nc(C)nc2n1
InChIInChI=1S/C24H27N5O2S2/c1-6-18-15-22(29-23(26-18)25-16(2)27-29)32-20-11-9-19(10-12-20)28-33(30,31)21-13-7-17(8-14-21)24(3,4)5/h7-15,28H,6H2,1-5H3
InChIKeyODSHWGPIGHTBRV-UHFFFAOYSA-N
XLogP5.24
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
CID 50823451
4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 4126929
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 46380169
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
N-(4-tert-butylphenyl)-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760177
4-tert-butyl-N-[4-(2-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 35764196
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 19683756
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 7938385
N-(4-tert-butylphenyl)-2-ethyl-4-methylbenzenesulfonamide
CID 175588767
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (CID 46380201) is 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is CCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n2nc(C)nc2n1.
What is the InChIKey of 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is ODSHWGPIGHTBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-6-18-15-22(29-23(26-18)25-16(2)27-29)32-20-11-9-19(10-12-20)28-33(30,31)21-13-7-17(8-14-21)24(3,4)5/h7-15,28H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 481.65 g/mol, XLogP of 5.24, 6 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-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46380201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).