[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate

C21H21N5O5S — CID 25049242

IUPAC[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc(N)c3)cc2)n1
InChIInChI=1S/C21H21N5O5S/c1-13-10-14(2)24-21(23-13)26-32(29,30)18-8-6-17(7-9-18)25-19(27)12-31-20(28)15-4-3-5-16(22)11-15/h3-11H,12,22H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyNIJJCWDWZJMBGA-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.27
Rot. Bonds7

About [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate

[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate (PubChem CID 25049242) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate
PubChem CID25049242
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc(N)c3)cc2)n1
InChIInChI=1S/C21H21N5O5S/c1-13-10-14(2)24-21(23-13)26-32(29,30)18-8-6-17(7-9-18)25-19(27)12-31-20(28)15-4-3-5-16(22)11-15/h3-11H,12,22H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyNIJJCWDWZJMBGA-UHFFFAOYSA-N
XLogP2.27
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 1015505
[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 25036442
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-aminobenzoate
CID 21232723
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25034889
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25042215
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate?
The IUPAC name of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate (CID 25049242) is [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate.
What is the SMILES notation for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate?
The canonical SMILES for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc(N)c3)cc2)n1.
What is the InChIKey of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate?
The InChIKey is NIJJCWDWZJMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13-10-14(2)24-21(23-13)26-32(29,30)18-8-6-17(7-9-18)25-19(27)12-31-20(28)15-4-3-5-16(22)11-15/h3-11H,12,22H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate?
[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate has a molecular weight of 455.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 3-aminobenzoate is sourced from PubChem (CID 25049242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).