methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate

C21H20N4O5S — CID 1187341

IUPACmethyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-12-14(2)23-21(22-13)25-31(28,29)18-10-8-17(9-11-18)24-19(26)15-4-6-16(7-5-15)20(27)30-3/h4-12H,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyUMVJZZWDWSOJGK-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate

methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate (PubChem CID 1187341) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
PubChem CID1187341
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namemethyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-12-14(2)23-21(22-13)25-31(28,29)18-10-8-17(9-11-18)24-19(26)15-4-6-16(7-5-15)20(27)30-3/h4-12H,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyUMVJZZWDWSOJGK-UHFFFAOYSA-N
XLogP2.93
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

3,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-methoxybenzamide
CID 18848606
methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
CID 39393529
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590086
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590094
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43885433
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99954541
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 4182161
methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
CID 3492477
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4954948

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate (CID 1187341) is methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate?
The InChIKey is UMVJZZWDWSOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13-12-14(2)23-21(22-13)25-31(28,29)18-10-8-17(9-11-18)24-19(26)15-4-6-16(7-5-15)20(27)30-3/h4-12H,1-3H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate?
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate has a molecular weight of 440.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 1187341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).