[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate

C18H16N4O4S — CID 56683781

IUPAC[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate
SMILESNc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1
InChIInChI=1S/C18H16N4O4S/c19-15-7-9-16(10-8-15)27(24,25)22(18-20-11-4-12-21-18)13-26-17(23)14-5-2-1-3-6-14/h1-12H,13,19H2
InChIKeyVABXNGPYVRIKTL-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.07
Rot. Bonds6

About [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate

[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate (PubChem CID 56683781) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate.

Molecular Properties

Compound Name[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate
PubChem CID56683781
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate
SMILESNc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1
InChIInChI=1S/C18H16N4O4S/c19-15-7-9-16(10-8-15)27(24,25)22(18-20-11-4-12-21-18)13-26-17(23)14-5-2-1-3-6-14/h1-12H,13,19H2
InChIKeyVABXNGPYVRIKTL-UHFFFAOYSA-N
XLogP2.07
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Monosulfuron ester
CID 10545784
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
3-methoxy-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
CID 1219917
[3-[Pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
CID 11525556
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
4-(2-((4-oxo-4H-chromen-3-yl)methyleneamino)pyrimidin-4-ylamino)benzenesulfonamide
CID 11714982
4-{[3-(3-methoxyphenyl)-3-oxo-1-propen-1-yl]amino}-N-2-pyrimidinylbenzenesulfonamide
CID 1926462
4-methoxy-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 145961815
4-[(E)-3-(4-Methoxy-phenyl)-3-oxo-propenylamino]-N-pyrimidin-2-yl-benzenesulfonamide
CID 1606479
US10450297, Example 321
CID 57584669
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084466
2-methoxy-N-[3-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)anilino]propyl]benzamide
CID 2470253

Frequently Asked Questions

What is the IUPAC name of [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate?
The IUPAC name of [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate (CID 56683781) is [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate.
What is the SMILES notation for [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate?
The canonical SMILES for [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate is Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1.
What is the InChIKey of [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate?
The InChIKey is VABXNGPYVRIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c19-15-7-9-16(10-8-15)27(24,25)22(18-20-11-4-12-21-18)13-26-17(23)14-5-2-1-3-6-14/h1-12H,13,19H2.
What are the key properties of [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate?
[(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate has a molecular weight of 384.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate is sourced from PubChem (CID 56683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).