[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate

C23H24N4O5S — CID 55972739

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C23H24N4O5S/c1-16(2)25-23(29)27(3)19-6-8-20(9-7-19)32-22(28)17-4-10-21(11-5-17)33(30,31)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26)(H,25,29)
InChIKeyHJQLDFFAGLOZBZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.66
Rot. Bonds7

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate (PubChem CID 55972739) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate
PubChem CID55972739
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C23H24N4O5S/c1-16(2)25-23(29)27(3)19-6-8-20(9-7-19)32-22(28)17-4-10-21(11-5-17)33(30,31)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26)(H,25,29)
InChIKeyHJQLDFFAGLOZBZ-UHFFFAOYSA-N
XLogP3.66
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55751084
methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
CID 39393529
1-fluorosulfonyloxy-4-[methyl(propan-2-ylcarbamoyl)amino]benzene
CID 154880008
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
N-(6-methylheptan-2-yl)-4-(pyridin-4-ylsulfamoyl)benzamide
CID 46546290
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
4-(pyridin-4-ylsulfamoyl)-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 55616707
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(pyridin-4-ylsulfamoyl)benzamide;dihydrochloride
CID 119656862
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 60571190
4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide
CID 97309370
4-[[4-(dimethylamino)phenyl]sulfamoyl]-N-(2-methylpropyl)benzamide
CID 109058890

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate (CID 55972739) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate is CC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate?
The InChIKey is HJQLDFFAGLOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-16(2)25-23(29)27(3)19-6-8-20(9-7-19)32-22(28)17-4-10-21(11-5-17)33(30,31)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26)(H,25,29).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate has a molecular weight of 468.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate is sourced from PubChem (CID 55972739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).