2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C22H25N5O7S2 — CID 46770048

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H25N5O7S2/c1-15-11-12-23-22(24-15)26-36(31,32)18-8-5-16(6-9-18)25-21(28)14-27(35(4,29)30)17-7-10-19(33-2)20(13-17)34-3/h5-13H,14H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVNCFRYFMBDGTQK-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.01
Rot. Bonds10

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 46770048) has the molecular formula C22H25N5O7S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID46770048
Molecular FormulaC22H25N5O7S2
Molecular Weight535.60 g/mol
Exact Mass535.12
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H25N5O7S2/c1-15-11-12-23-22(24-15)26-36(31,32)18-8-5-16(6-9-18)25-21(28)14-27(35(4,29)30)17-7-10-19(33-2)20(13-17)34-3/h5-13H,14H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyVNCFRYFMBDGTQK-UHFFFAOYSA-N
XLogP2.01
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43908968
2-(4-ethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30385719
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 43886497
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916184
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43909360
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916058
2-(2-ethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30392480
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46778322
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 1095230
N-(4-chlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1100013
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 2282293
2-(3,5-dimethoxyphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 92681019

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 46770048) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is VNCFRYFMBDGTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7S2/c1-15-11-12-23-22(24-15)26-36(31,32)18-8-5-16(6-9-18)25-21(28)14-27(35(4,29)30)17-7-10-19(33-2)20(13-17)34-3/h5-13H,14H2,1-4H3,(H,25,28)(H,23,24,26).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 535.60 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 46770048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).