methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate

C21H21N3O5S — CID 170395264

IUPACmethyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1nc(Oc2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O5S/c1-28-20(25)13-8-14-30(26,27)24-21-22-18(16-9-4-2-5-10-16)15-19(23-21)29-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,23,24)
InChIKeyHXAKFOXZUAJRMU-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.63
Rot. Bonds9

About methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate

methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate (PubChem CID 170395264) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate
PubChem CID170395264
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1nc(Oc2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O5S/c1-28-20(25)13-8-14-30(26,27)24-21-22-18(16-9-4-2-5-10-16)15-19(23-21)29-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,23,24)
InChIKeyHXAKFOXZUAJRMU-UHFFFAOYSA-N
XLogP3.63
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(4-methoxy-6-methylpyrimidin-2-yl)sulfamoyl]butanoate
CID 107605578
4-[2-(benzenesulfonamido)-6-phenoxypyrimidin-4-yl]benzoic acid
CID 170394517
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795
N-(4-phenoxy-6-phenylpyrimidin-2-yl)-1,3-thiazole-5-sulfonamide
CID 170395225
4-(methoxymethyl)-N-(4-phenoxy-6-phenylpyrimidin-2-yl)piperidine-1-sulfonamide
CID 170395201
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
6-[(4-methoxy-4-oxobutyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63643110
N-[4-(furan-3-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170415389
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate (CID 170395264) is methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1nc(Oc2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate?
The InChIKey is HXAKFOXZUAJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-20(25)13-8-14-30(26,27)24-21-22-18(16-9-4-2-5-10-16)15-19(23-21)29-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,23,24).
What are the key properties of methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate?
methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate has a molecular weight of 427.48 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate is sourced from PubChem (CID 170395264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).