2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide

C23H19ClN2O3S — CID 10225173

IUPAC2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccnc(C#CCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-30(28,29)22-10-8-18(9-11-22)16-26-23(27)19-12-13-25-21(15-19)7-3-5-17-4-2-6-20(24)14-17/h2,4,6,8-15H,5,16H2,1H3,(H,26,27)
InChIKeyYIOFSPHZZSUAKG-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.66
Rot. Bonds5

About 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide

2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide (PubChem CID 10225173) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
PubChem CID10225173
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccnc(C#CCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-30(28,29)22-10-8-18(9-11-22)16-26-23(27)19-12-13-25-21(15-19)7-3-5-17-4-2-6-20(24)14-17/h2,4,6,8-15H,5,16H2,1H3,(H,26,27)
InChIKeyYIOFSPHZZSUAKG-UHFFFAOYSA-N
XLogP3.66
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide (CID 10225173) is 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccnc(C#CCc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide?
The InChIKey is YIOFSPHZZSUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-30(28,29)22-10-8-18(9-11-22)16-26-23(27)19-12-13-25-21(15-19)7-3-5-17-4-2-6-20(24)14-17/h2,4,6,8-15H,5,16H2,1H3,(H,26,27).
What are the key properties of 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide?
2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 10225173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).