(E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

C27H24F2N4O5S2 — CID 23017108

About (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

(E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 23017108) has the molecular formula C27H24F2N4O5S2 and a molecular weight of 586.64 g/mol. Its IUPAC name is (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 23017108
• Molecular Formula: C27H24F2N4O5S2
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.12
• IUPAC Name: (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
• SMILES: CN(c1cc(Cn2cccn2)ccc1/C=C/C(=O)NS(=O)(=O)c1ccc(F)c(F)c1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H24F2N4O5S2/c1-32(39(35,36)19-20-6-3-2-4-7-20)26-16-21(18-33-15-5-14-30-33)8-9-22(26)10-13-27(34)31-40(37,38)23-11-12-24(28)25(29)17-23/h2-17H,18-19H2,1H3,(H,31,34)/b13-10+
• InChIKey: HXJKWCPFOADVNK-JLHYYAGUSA-N
• XLogP: 3.69
• TPSA: 118.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
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)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 23017108) is (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is CN(c1cc(Cn2cccn2)ccc1/C=C/C(=O)NS(=O)(=O)c1ccc(F)c(F)c1)S(=O)(=O)Cc1ccccc1.

What is the InChIKey of (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?

The InChIKey is HXJKWCPFOADVNK-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24F2N4O5S2/c1-32(39(35,36)19-20-6-3-2-4-7-20)26-16-21(18-33-15-5-14-30-33)8-9-22(26)10-13-27(34)31-40(37,38)23-11-12-24(28)25(29)17-23/h2-17H,18-19H2,1H3,(H,31,34)/b13-10+.

What are the key properties of (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?

(E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 586.64 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[benzylsulfonyl(methyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 23017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).