N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide

C20H21N5O7S2 — CID 3110772

IUPACN-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1
InChIInChI=1S/C20H21N5O7S2/c1-13(26)21-14-4-8-16(9-5-14)33(27,28)24-15-6-10-17(11-7-15)34(29,30)25-18-12-19(31-2)23-20(22-18)32-3/h4-12,24H,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyPAINLVBTAPWIET-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.05
Rot. Bonds9

About N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide

N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 3110772) has the molecular formula C20H21N5O7S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
PubChem CID3110772
Molecular FormulaC20H21N5O7S2
Molecular Weight507.55 g/mol
Exact Mass507.09
IUPAC NameN-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1
InChIInChI=1S/C20H21N5O7S2/c1-13(26)21-14-4-8-16(9-5-14)33(27,28)24-15-6-10-17(11-7-15)34(29,30)25-18-12-19(31-2)23-20(22-18)32-3/h4-12,24H,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyPAINLVBTAPWIET-UHFFFAOYSA-N
XLogP2.05
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide (CID 3110772) is N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide is COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1.
What is the InChIKey of N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is PAINLVBTAPWIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O7S2/c1-13(26)21-14-4-8-16(9-5-14)33(27,28)24-15-6-10-17(11-7-15)34(29,30)25-18-12-19(31-2)23-20(22-18)32-3/h4-12,24H,1-3H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide?
N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 507.55 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3110772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).