(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide

C35H22F3N5O8S — CID 42954761

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide (PubChem CID 42954761) has the molecular formula C35H22F3N5O8S and a molecular weight of 729.65 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 42954761
• Molecular Formula: C35H22F3N5O8S
• Molecular Weight: 729.65 g/mol
• Exact Mass: 729.11
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H22F3N5O8S/c36-35(37,38)24-2-1-3-25(14-24)43-52(46,47)26-6-7-27(41-33(44)22(16-39)10-20-4-8-29-31(12-20)50-18-48-29)28(15-26)42-34(45)23(17-40)11-21-5-9-30-32(13-21)51-19-49-30/h1-15,43H,18-19H2,(H,41,44)(H,42,45)/b22-10+,23-11+
• InChIKey: SYYJGEMJZYLOOB-CZGKVYIXSA-N
• XLogP: 6.05
• TPSA: 188.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide (CID 42954761) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide?

The InChIKey is SYYJGEMJZYLOOB-CZGKVYIXSA-N. The full InChI is InChI=1S/C35H22F3N5O8S/c36-35(37,38)24-2-1-3-25(14-24)43-52(46,47)26-6-7-27(41-33(44)22(16-39)10-20-4-8-29-31(12-20)50-18-48-29)28(15-26)42-34(45)23(17-40)11-21-5-9-30-32(13-21)51-19-49-30/h1-15,43H,18-19H2,(H,41,44)(H,42,45)/b22-10+,23-11+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 729.65 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 42954761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).