N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide

C21H22N4O5S — CID 1039147

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-13-11-20(23-14(2)22-13)25-31(27,28)17-8-6-16(7-9-17)24-21(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyXOPOQSZVCIHUKL-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.16
Rot. Bonds7

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 1039147) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID1039147
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-13-11-20(23-14(2)22-13)25-31(27,28)17-8-6-16(7-9-17)24-21(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyXOPOQSZVCIHUKL-UHFFFAOYSA-N
XLogP3.16
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide (CID 1039147) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is XOPOQSZVCIHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-11-20(23-14(2)22-13)25-31(27,28)17-8-6-16(7-9-17)24-21(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 442.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1039147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).