2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide

C14H16N2O4S — CID 2801937

IUPAC2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide
SMILESCC(=O)NC(=O)CCSc1ccccc1C(=O)NC(C)=O
InChIInChI=1S/C14H16N2O4S/c1-9(17)15-13(19)7-8-21-12-6-4-3-5-11(12)14(20)16-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyDJALIOOHHCVQKU-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.11
Rot. Bonds5

About 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide

2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide (PubChem CID 2801937) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide.

Molecular Properties

Compound Name2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide
PubChem CID2801937
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide
SMILESCC(=O)NC(=O)CCSc1ccccc1C(=O)NC(C)=O
InChIInChI=1S/C14H16N2O4S/c1-9(17)15-13(19)7-8-21-12-6-4-3-5-11(12)14(20)16-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyDJALIOOHHCVQKU-UHFFFAOYSA-N
XLogP1.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide?
The IUPAC name of 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide (CID 2801937) is 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide.
What is the SMILES notation for 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide?
The canonical SMILES for 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide is CC(=O)NC(=O)CCSc1ccccc1C(=O)NC(C)=O.
What is the InChIKey of 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide?
The InChIKey is DJALIOOHHCVQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(17)15-13(19)7-8-21-12-6-4-3-5-11(12)14(20)16-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide?
2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide has a molecular weight of 308.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide is sourced from PubChem (CID 2801937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).