3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H22F3N5O6S — CID 173488819

About 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 173488819) has the molecular formula C21H22F3N5O6S and a molecular weight of 529.50 g/mol. Its IUPAC name is 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 173488819
• Molecular Formula: C21H22F3N5O6S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.12
• IUPAC Name: 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: C=C(N[C@@H](c1ccc2c(c1)OCO2)C(F)(F)F)C(=NS(N)(=O)=O)Nc1cccc(C(=O)N(C)C)c1O
• InChI: InChI=1S/C21H22F3N5O6S/c1-11(26-18(21(22,23)24)12-7-8-15-16(9-12)35-10-34-15)19(28-36(25,32)33)27-14-6-4-5-13(17(14)30)20(31)29(2)3/h4-9,18,26,30H,1,10H2,2-3H3,(H,27,28)(H2,25,32,33)/t18-/m0/s1
• InChIKey: AXHRCDNVHPDQHZ-SFHVURJKSA-N
• XLogP: 2.24
• TPSA: 155.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 173488819) is 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide is C=C(N[C@@H](c1ccc2c(c1)OCO2)C(F)(F)F)C(=NS(N)(=O)=O)Nc1cccc(C(=O)N(C)C)c1O.

What is the InChIKey of 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is AXHRCDNVHPDQHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N5O6S/c1-11(26-18(21(22,23)24)12-7-8-15-16(9-12)35-10-34-15)19(28-36(25,32)33)27-14-6-4-5-13(17(14)30)20(31)29(2)3/h4-9,18,26,30H,1,10H2,2-3H3,(H,27,28)(H2,25,32,33)/t18-/m0/s1.

What are the key properties of 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 529.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 173488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).