[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate

C22H23N5O5S — CID 25034889

IUPAC[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)n1
InChIInChI=1S/C22H23N5O5S/c1-13-12-14(2)25-22(24-13)27-33(30,31)19-10-8-18(9-11-19)26-20(28)15(3)32-21(29)16-4-6-17(23)7-5-16/h4-12,15H,23H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyBJGBFAXGOWHXGU-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.66
Rot. Bonds7

About [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate

[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 25034889) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID25034889
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)n1
InChIInChI=1S/C22H23N5O5S/c1-13-12-14(2)25-22(24-13)27-33(30,31)19-10-8-18(9-11-19)26-20(28)15(3)32-21(29)16-4-6-17(23)7-5-16/h4-12,15H,23H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyBJGBFAXGOWHXGU-UHFFFAOYSA-N
XLogP2.66
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25036468
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 25043766
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 24671464
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 4-aminobenzoate
CID 23999801
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
2-(3-chlorophenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 5057660
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate (CID 25034889) is [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3ccc(N)cc3)cc2)n1.
What is the InChIKey of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is BJGBFAXGOWHXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-13-12-14(2)25-22(24-13)27-33(30,31)19-10-8-18(9-11-19)26-20(28)15(3)32-21(29)16-4-6-17(23)7-5-16/h4-12,15H,23H2,1-3H3,(H,26,28)(H,24,25,27).
What are the key properties of [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate?
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 469.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 25034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).