acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide

C37H51F3N2O4S — CID 143537130

About acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide

acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide (PubChem CID 143537130) has the molecular formula C37H51F3N2O4S and a molecular weight of 676.89 g/mol. Its IUPAC name is acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide.

Molecular Properties

• Compound Name: acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide
• PubChem CID: 143537130
• Molecular Formula: C37H51F3N2O4S
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.35
• IUPAC Name: acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide
• SMILES: C#C.CC.CC.CC.CCC[C@H]1CC(O)=C(Cc2cccc(NS(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.CCc1ccccc1
• InChI: InChI=1S/C21H21F3N2O4S.C8H10.3C2H6.C2H2/c1-2-4-16-11-18(27)17(20(28)30-16)10-13-5-3-6-15(9-13)26-31(29)19-8-7-14(12-25-19)21(22,23)24;1-2-8-6-4-3-5-7-8;4*1-2/h3,5-9,12,16,26-27H,2,4,10-11H2,1H3;3-7H,2H2,1H3;3*1-2H3;1-2H/t16-,31?;;;;;/m0...../s1
• InChIKey: DUCIZMDQGYCIIH-XHJHCSITSA-N
• XLogP: 10.28
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide?

The IUPAC name of acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide (CID 143537130) is acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide.

What is the SMILES notation for acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide?

The canonical SMILES for acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide is C#C.CC.CC.CC.CCC[C@H]1CC(O)=C(Cc2cccc(NS(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.CCc1ccccc1.

What is the InChIKey of acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide?

The InChIKey is DUCIZMDQGYCIIH-XHJHCSITSA-N. The full InChI is InChI=1S/C21H21F3N2O4S.C8H10.3C2H6.C2H2/c1-2-4-16-11-18(27)17(20(28)30-16)10-13-5-3-6-15(9-13)26-31(29)19-8-7-14(12-25-19)21(22,23)24;1-2-8-6-4-3-5-7-8;4*1-2/h3,5-9,12,16,26-27H,2,4,10-11H2,1H3;3-7H,2H2,1H3;3*1-2H3;1-2H/t16-,31?;;;;;/m0...../s1.

What are the key properties of acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide?

acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide has a molecular weight of 676.89 g/mol, XLogP of 10.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;ethylbenzene;N-[3-[[(2S)-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyran-5-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfinamide is sourced from PubChem (CID 143537130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).