N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C21H19N5O6S2 — CID 41333032

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)nc(C)n1
InChIInChI=1S/C21H19N5O6S2/c1-13-11-19(23-14(2)22-13)25-33(29,30)16-9-7-15(8-10-16)24-20(27)12-26-21(28)17-5-3-4-6-18(17)34(26,31)32/h3-11H,12H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyLASDHXYURBSPBV-UHFFFAOYSA-N
MW501.55 g/mol
LogP1.68
Rot. Bonds6

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 41333032) has the molecular formula C21H19N5O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID41333032
Molecular FormulaC21H19N5O6S2
Molecular Weight501.55 g/mol
Exact Mass501.08
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)nc(C)n1
InChIInChI=1S/C21H19N5O6S2/c1-13-11-19(23-14(2)22-13)25-33(29,30)16-9-7-15(8-10-16)24-20(27)12-26-21(28)17-5-3-4-6-18(17)34(26,31)32/h3-11H,12H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyLASDHXYURBSPBV-UHFFFAOYSA-N
XLogP1.68
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 126189748
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
CID 3336490
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2789368
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide
CID 4132833
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882964

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 41333032) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is LASDHXYURBSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S2/c1-13-11-19(23-14(2)22-13)25-33(29,30)16-9-7-15(8-10-16)24-20(27)12-26-21(28)17-5-3-4-6-18(17)34(26,31)32/h3-11H,12H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 501.55 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41333032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).