[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate

C20H24ClN3O5S — CID 55751084

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-13(2)22-20(26)24(5)15-7-9-16(10-8-15)29-19(25)14-6-11-17(21)18(12-14)30(27,28)23(3)4/h6-13H,1-5H3,(H,22,26)
InChIKeySZWGRKJIZIGZLX-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.36
Rot. Bonds6

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 55751084) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID55751084
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-13(2)22-20(26)24(5)15-7-9-16(10-8-15)29-19(25)14-6-11-17(21)18(12-14)30(27,28)23(3)4/h6-13H,1-5H3,(H,22,26)
InChIKeySZWGRKJIZIGZLX-UHFFFAOYSA-N
XLogP3.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-(pyridin-4-ylsulfamoyl)benzoate
CID 55972739
4-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 9451752
1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192033
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46684950
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 55751084) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate is CC(C)NC(=O)N(C)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is SZWGRKJIZIGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-13(2)22-20(26)24(5)15-7-9-16(10-8-15)29-19(25)14-6-11-17(21)18(12-14)30(27,28)23(3)4/h6-13H,1-5H3,(H,22,26).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 453.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55751084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).