2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide

C24H30F3N3O4S — CID 122362901

IUPAC2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide
SMILESCCCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(NC(=O)CNS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C24H30F3N3O4S/c1-4-5-6-7-8-9-14-23(24(25,26)27)15-19(18-12-10-17(2)11-13-18)21(22(32)30-23)29-20(31)16-28-35(3,33)34/h10-13,28H,4-8,15-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXFAAVSFTQPYISV-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.17
Rot. Bonds9

About 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide

2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide (PubChem CID 122362901) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide.

Molecular Properties

Compound Name2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide
PubChem CID122362901
Molecular FormulaC24H30F3N3O4S
Molecular Weight513.58 g/mol
Exact Mass513.19
IUPAC Name2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide
SMILESCCCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(NC(=O)CNS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C24H30F3N3O4S/c1-4-5-6-7-8-9-14-23(24(25,26)27)15-19(18-12-10-17(2)11-13-18)21(22(32)30-23)29-20(31)16-28-35(3,33)34/h10-13,28H,4-8,15-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXFAAVSFTQPYISV-UHFFFAOYSA-N
XLogP3.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide?
The IUPAC name of 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide (CID 122362901) is 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide.
What is the SMILES notation for 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide?
The canonical SMILES for 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide is CCCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(NC(=O)CNS(C)(=O)=O)C(=O)N1.
What is the InChIKey of 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide?
The InChIKey is XFAAVSFTQPYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-4-5-6-7-8-9-14-23(24(25,26)27)15-19(18-12-10-17(2)11-13-18)21(22(32)30-23)29-20(31)16-28-35(3,33)34/h10-13,28H,4-8,15-16H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide?
2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide has a molecular weight of 513.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-N-[4-(4-methylphenyl)-2-oct-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]acetamide is sourced from PubChem (CID 122362901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).