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

C20H22N4O6S2 — CID 2068297

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-13-11-14(2)22-20(21-13)24-31(25,26)16-7-5-15(6-8-16)23-32(27,28)17-9-10-18(29-3)19(12-17)30-4/h5-12,23H,1-4H3,(H,21,22,24)
InChIKeyNIPHUYZLNPZQHW-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.71
Rot. Bonds8

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

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 2068297) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID2068297
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C20H22N4O6S2/c1-13-11-14(2)22-20(21-13)24-31(25,26)16-7-5-15(6-8-16)23-32(27,28)17-9-10-18(29-3)19(12-17)30-4/h5-12,23H,1-4H3,(H,21,22,24)
InChIKeyNIPHUYZLNPZQHW-UHFFFAOYSA-N
XLogP2.71
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 2068297) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is NIPHUYZLNPZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-13-11-14(2)22-20(21-13)24-31(25,26)16-7-5-15(6-8-16)23-32(27,28)17-9-10-18(29-3)19(12-17)30-4/h5-12,23H,1-4H3,(H,21,22,24).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 2068297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).