3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide

C26H26F2N3O5S2+ — CID 135531818

About 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide

3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide (PubChem CID 135531818) has the molecular formula C26H26F2N3O5S2+ and a molecular weight of 562.64 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide
• PubChem CID: 135531818
• Molecular Formula: C26H26F2N3O5S2+
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.13
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide
• SMILES: Cc1ccc[n+](C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=C(O)c2ccc(OC(F)F)cc2)c1
• InChI: InChI=1S/C26H25F2N3O5S2/c1-18-3-2-12-30(17-18)23(24(32)19-4-8-21(9-5-19)36-26(27)28)25(37)29-20-6-10-22(11-7-20)38(33,34)31-13-15-35-16-14-31/h2-12,17,26H,13-16H2,1H3,(H-,29,32,37)/p+1
• InChIKey: ZVWSVTXOUHCFAV-UHFFFAOYSA-O
• XLogP: 4.23
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide?

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide (CID 135531818) is 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide.

What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide?

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide is Cc1ccc[n+](C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=C(O)c2ccc(OC(F)F)cc2)c1.

What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide?

The InChIKey is ZVWSVTXOUHCFAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25F2N3O5S2/c1-18-3-2-12-30(17-18)23(24(32)19-4-8-21(9-5-19)36-26(27)28)25(37)29-20-6-10-22(11-7-20)38(33,34)31-13-15-35-16-14-31/h2-12,17,26H,13-16H2,1H3,(H-,29,32,37)/p+1.

What are the key properties of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide?

3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide has a molecular weight of 562.64 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide is sourced from PubChem (CID 135531818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).