N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

C24H28F3N5O5S — CID 59506256

IUPACN-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NC3CCCOC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N5O5S/c1-14(30-21(33)12-22(34)31-17-7-4-15(5-8-17)23(28)29)16-6-9-20(19(11-16)24(25,26)27)38(35,36)32-18-3-2-10-37-13-18/h4-9,11,14,18,32H,2-3,10,12-13H2,1H3,(H3,28,29)(H,30,33)(H,31,34)
InChIKeyQUEXWSFFOXCEKW-UHFFFAOYSA-N
MW555.58 g/mol
LogP2.65
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506256) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
PubChem CID59506256
Molecular FormulaC24H28F3N5O5S
Molecular Weight555.58 g/mol
Exact Mass555.18
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NC3CCCOC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N5O5S/c1-14(30-21(33)12-22(34)31-17-7-4-15(5-8-17)23(28)29)16-6-9-20(19(11-16)24(25,26)27)38(35,36)32-18-3-2-10-37-13-18/h4-9,11,14,18,32H,2-3,10,12-13H2,1H3,(H3,28,29)(H,30,33)(H,31,34)
InChIKeyQUEXWSFFOXCEKW-UHFFFAOYSA-N
XLogP2.65
TPSA163.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506256) is N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NC3CCCOC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The InChIKey is QUEXWSFFOXCEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-14(30-21(33)12-22(34)31-17-7-4-15(5-8-17)23(28)29)16-6-9-20(19(11-16)24(25,26)27)38(35,36)32-18-3-2-10-37-13-18/h4-9,11,14,18,32H,2-3,10,12-13H2,1H3,(H3,28,29)(H,30,33)(H,31,34).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 555.58 g/mol, XLogP of 2.65, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).