4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide

C21H24N2O5S — CID 58716020

IUPAC4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide
SMILESCCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-5-21(3,4)20(26)22-17-10-12-18(13-11-17)29(27,28)23-19(25)16-8-6-15(7-9-16)14(2)24/h6-13H,5H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyJSVVOWYOOIZRNI-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.38
Rot. Bonds7

About 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide

4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide (PubChem CID 58716020) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide
PubChem CID58716020
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide
SMILESCCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-5-21(3,4)20(26)22-17-10-12-18(13-11-17)29(27,28)23-19(25)16-8-6-15(7-9-16)14(2)24/h6-13H,5H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyJSVVOWYOOIZRNI-UHFFFAOYSA-N
XLogP3.38
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide (CID 58716020) is 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide is CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide?
The InChIKey is JSVVOWYOOIZRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-21(3,4)20(26)22-17-10-12-18(13-11-17)29(27,28)23-19(25)16-8-6-15(7-9-16)14(2)24/h6-13H,5H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide?
4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide has a molecular weight of 416.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(2,2-dimethylbutanoylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 58716020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).