4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide

C25H26N2O6S2 — CID 59994942

IUPAC4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
SMILESCNS(=O)(=O)c1ccc(C(C)(C)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-17(28)18-5-7-19(8-6-18)24(29)27-35(32,33)23-15-11-21(12-16-23)25(2,3)20-9-13-22(14-10-20)34(30,31)26-4/h5-16,26H,1-4H3,(H,27,29)
InChIKeyZNBOQINTNMKAKE-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.24
Rot. Bonds8

About 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide

4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide (PubChem CID 59994942) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
PubChem CID59994942
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC Name4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
SMILESCNS(=O)(=O)c1ccc(C(C)(C)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-17(28)18-5-7-19(8-6-18)24(29)27-35(32,33)23-15-11-21(12-16-23)25(2,3)20-9-13-22(14-10-20)34(30,31)26-4/h5-16,26H,1-4H3,(H,27,29)
InChIKeyZNBOQINTNMKAKE-UHFFFAOYSA-N
XLogP3.24
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide?
The IUPAC name of 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide (CID 59994942) is 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide is CNS(=O)(=O)c1ccc(C(C)(C)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(C)=O)cc3)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide?
The InChIKey is ZNBOQINTNMKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-17(28)18-5-7-19(8-6-18)24(29)27-35(32,33)23-15-11-21(12-16-23)25(2,3)20-9-13-22(14-10-20)34(30,31)26-4/h5-16,26H,1-4H3,(H,27,29).
What are the key properties of 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide?
4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 59994942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).