(E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

C24H23ClF3N5O4S — CID 167496031

About (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 167496031) has the molecular formula C24H23ClF3N5O4S and a molecular weight of 569.99 g/mol. Its IUPAC name is (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 167496031
• Molecular Formula: C24H23ClF3N5O4S
• Molecular Weight: 569.99 g/mol
• Exact Mass: 569.11
• IUPAC Name: (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1cnc(Oc2ccc(NC(=O)/C=C/CN(C)C)nc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C24H23ClF3N5O4S/c1-15-11-20(32-38(35,36)17-7-8-19(25)18(12-17)24(26,27)28)23(30-13-15)37-16-6-9-21(29-14-16)31-22(34)5-4-10-33(2)3/h4-9,11-14,32H,10H2,1-3H3,(H,29,31,34)/b5-4+
• InChIKey: XQKJEBXSJUTTGL-SNAWJCMRSA-N
• XLogP: 5.11
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 167496031) is (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is Cc1cnc(Oc2ccc(NC(=O)/C=C/CN(C)C)nc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is XQKJEBXSJUTTGL-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4S/c1-15-11-20(32-38(35,36)17-7-8-19(25)18(12-17)24(26,27)28)23(30-13-15)37-16-6-9-21(29-14-16)31-22(34)5-4-10-33(2)3/h4-9,11-14,32H,10H2,1-3H3,(H,29,31,34)/b5-4+.

What are the key properties of (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 569.99 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 167496031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).