2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide

C31H27N5O3S — CID 143929547

IUPAC2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide
SMILESCC(=O)C#Cc1ccc(Nc2nc3c(-c4ccc(NS(=O)(=O)c5c(C)cc(C)cc5C)cc4)cccn3n2)cc1
InChIInChI=1S/C31H27N5O3S/c1-20-18-21(2)29(22(3)19-20)40(38,39)35-27-15-11-25(12-16-27)28-6-5-17-36-30(28)33-31(34-36)32-26-13-9-24(10-14-26)8-7-23(4)37/h5-6,9-19,35H,1-4H3,(H,32,34)
InChIKeyYWKKZYBTTCPYIF-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.81
Rot. Bonds6

About 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide

2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide (PubChem CID 143929547) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide
PubChem CID143929547
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC Name2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide
SMILESCC(=O)C#Cc1ccc(Nc2nc3c(-c4ccc(NS(=O)(=O)c5c(C)cc(C)cc5C)cc4)cccn3n2)cc1
InChIInChI=1S/C31H27N5O3S/c1-20-18-21(2)29(22(3)19-20)40(38,39)35-27-15-11-25(12-16-27)28-6-5-17-36-30(28)33-31(34-36)32-26-13-9-24(10-14-26)8-7-23(4)37/h5-6,9-19,35H,1-4H3,(H,32,34)
InChIKeyYWKKZYBTTCPYIF-UHFFFAOYSA-N
XLogP5.81
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide (CID 143929547) is 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide is CC(=O)C#Cc1ccc(Nc2nc3c(-c4ccc(NS(=O)(=O)c5c(C)cc(C)cc5C)cc4)cccn3n2)cc1.
What is the InChIKey of 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide?
The InChIKey is YWKKZYBTTCPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-20-18-21(2)29(22(3)19-20)40(38,39)35-27-15-11-25(12-16-27)28-6-5-17-36-30(28)33-31(34-36)32-26-13-9-24(10-14-26)8-7-23(4)37/h5-6,9-19,35H,1-4H3,(H,32,34).
What are the key properties of 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide?
2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[4-[2-[4-(3-oxobut-1-ynyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 143929547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).