methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

C21H17N3O4S — CID 68759808

IUPACmethyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C21H17N3O4S/c1-28-21(25)18-12-19(23-20(13-18)24-29(2,26)27)17-9-7-15(8-10-17)5-6-16-4-3-11-22-14-16/h3-4,7-14H,1-2H3,(H,23,24)
InChIKeyGMSHDKDLZVNZLG-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (PubChem CID 68759808) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
PubChem CID68759808
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namemethyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C21H17N3O4S/c1-28-21(25)18-12-19(23-20(13-18)24-29(2,26)27)17-9-7-15(8-10-17)5-6-16-4-3-11-22-14-16/h3-4,7-14H,1-2H3,(H,23,24)
InChIKeyGMSHDKDLZVNZLG-UHFFFAOYSA-N
XLogP2.70
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
N-hydroxy-2-(2-methylpropanoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91500550
methyl 2-(2-methoxyethoxycarbonylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxylate
CID 70853198
methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate
CID 68756404
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
2-acetamido-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91090222
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (CID 68759808) is methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is COC(=O)c1cc(NS(C)(=O)=O)nc(-c2ccc(C#Cc3cccnc3)cc2)c1.
What is the InChIKey of methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The InChIKey is GMSHDKDLZVNZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-28-21(25)18-12-19(23-20(13-18)24-29(2,26)27)17-9-7-15(8-10-17)5-6-16-4-3-11-22-14-16/h3-4,7-14H,1-2H3,(H,23,24).
What are the key properties of methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68759808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).