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

C26H26F3N5O4S — CID 59506301

IUPACN'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NCc3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26F3N5O4S/c1-16(33-23(35)14-24(36)34-20-10-7-18(8-11-20)25(30)31)19-9-12-22(21(13-19)26(27,28)29)39(37,38)32-15-17-5-3-2-4-6-17/h2-13,16,32H,14-15H2,1H3,(H3,30,31)(H,33,35)(H,34,36)
InChIKeyYIIZGYBHKCMTQC-UHFFFAOYSA-N
MW561.59 g/mol
LogP3.67
Rot. Bonds10

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

N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide (PubChem CID 59506301) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
PubChem CID59506301
Molecular FormulaC26H26F3N5O4S
Molecular Weight561.59 g/mol
Exact Mass561.17
IUPAC NameN'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NCc3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26F3N5O4S/c1-16(33-23(35)14-24(36)34-20-10-7-18(8-11-20)25(30)31)19-9-12-22(21(13-19)26(27,28)29)39(37,38)32-15-17-5-3-2-4-6-17/h2-13,16,32H,14-15H2,1H3,(H3,30,31)(H,33,35)(H,34,36)
InChIKeyYIIZGYBHKCMTQC-UHFFFAOYSA-N
XLogP3.67
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506153
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
CID 158720682
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506256
N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506210
N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506151
N-(4-carbamimidoylphenyl)-N'-[1-[4-[(2-ethoxy-4-pyridinyl)sulfonyl]-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 159316615
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
CID 159814552

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The IUPAC name of N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide (CID 59506301) is N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide.
What is the SMILES notation for N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The canonical SMILES for N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)NCc3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The InChIKey is YIIZGYBHKCMTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-16(33-23(35)14-24(36)34-20-10-7-18(8-11-20)25(30)31)19-9-12-22(21(13-19)26(27,28)29)39(37,38)32-15-17-5-3-2-4-6-17/h2-13,16,32H,14-15H2,1H3,(H3,30,31)(H,33,35)(H,34,36).
What are the key properties of N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide has a molecular weight of 561.59 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide is sourced from PubChem (CID 59506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).