N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide

C22H24N4O3S — CID 57473389

IUPACN-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide
SMILESCc1cc(NN2C=CNC(C#CC(C)NS(C)(=O)=O)=C2)ccc1Oc1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-17-15-19(11-12-22(17)29-21-7-5-4-6-8-21)24-26-14-13-23-20(16-26)10-9-18(2)25-30(3,27)28/h4-8,11-16,18,23-25H,1-3H3
InChIKeyOVZBQYGBDVMDNU-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.27
Rot. Bonds6

About N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide

N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide (PubChem CID 57473389) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide
PubChem CID57473389
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide
SMILESCc1cc(NN2C=CNC(C#CC(C)NS(C)(=O)=O)=C2)ccc1Oc1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-17-15-19(11-12-22(17)29-21-7-5-4-6-8-21)24-26-14-13-23-20(16-26)10-9-18(2)25-30(3,27)28/h4-8,11-16,18,23-25H,1-3H3
InChIKeyOVZBQYGBDVMDNU-UHFFFAOYSA-N
XLogP3.27
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide (CID 57473389) is N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide is Cc1cc(NN2C=CNC(C#CC(C)NS(C)(=O)=O)=C2)ccc1Oc1ccccc1.
What is the InChIKey of N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide?
The InChIKey is OVZBQYGBDVMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-17-15-19(11-12-22(17)29-21-7-5-4-6-8-21)24-26-14-13-23-20(16-26)10-9-18(2)25-30(3,27)28/h4-8,11-16,18,23-25H,1-3H3.
What are the key properties of N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide?
N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methyl-4-phenoxyanilino)-1H-pyrazin-2-yl]but-3-yn-2-yl]methanesulfonamide is sourced from PubChem (CID 57473389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).