[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate

C20H20N4O4S — CID 56682397

IUPAC[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate
SMILESCc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-14-12-15(2)23-20(22-14)24(13-28-19(25)16-6-4-3-5-7-16)29(26,27)18-10-8-17(21)9-11-18/h3-12H,13,21H2,1-2H3
InChIKeyKWWIORGXJNABHC-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.69
Rot. Bonds6

About [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate

[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate (PubChem CID 56682397) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate.

Molecular Properties

Compound Name[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate
PubChem CID56682397
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate
SMILESCc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-14-12-15(2)23-20(22-14)24(13-28-19(25)16-6-4-3-5-7-16)29(26,27)18-10-8-17(21)9-11-18/h3-12H,13,21H2,1-2H3
InChIKeyKWWIORGXJNABHC-UHFFFAOYSA-N
XLogP2.69
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.69
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

Sulfometuron-methyl
CID 52997
Oxasulfuron
CID 86443
Sulfometuron
CID 52998
Monosulfuron ester
CID 10545784
N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-2-methoxybenzamide
CID 1323464
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 2450775
N-(4,6-Dimethyl-pyrimidin-2-yl)-4-[3-(3-methoxy-phenyl)-3-oxo-propenylamino]-benzenesulfonamide
CID 5882753
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162653067
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162657787
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-4-(dimethylsulfamoyl)benzamide
CID 1640272
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162654227

Frequently Asked Questions

What is the IUPAC name of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate?
The IUPAC name of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate (CID 56682397) is [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate.
What is the SMILES notation for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate?
The canonical SMILES for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate is Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate?
The InChIKey is KWWIORGXJNABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-14-12-15(2)23-20(22-14)24(13-28-19(25)16-6-4-3-5-7-16)29(26,27)18-10-8-17(21)9-11-18/h3-12H,13,21H2,1-2H3.
What are the key properties of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate?
[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl benzoate is sourced from PubChem (CID 56682397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).