N-benzyl-2-(1,1-dioxothian-3-yl)acetamide

C14H19NO3S — CID 110850619

IUPACN-benzyl-2-(1,1-dioxothian-3-yl)acetamide
SMILESO=C(CC1CCCS(=O)(=O)C1)NCc1ccccc1
InChIInChI=1S/C14H19NO3S/c16-14(15-10-12-5-2-1-3-6-12)9-13-7-4-8-19(17,18)11-13/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyQFCXYMOEMDEEKR-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.52
Rot. Bonds4

About N-benzyl-2-(1,1-dioxothian-3-yl)acetamide

N-benzyl-2-(1,1-dioxothian-3-yl)acetamide (PubChem CID 110850619) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-benzyl-2-(1,1-dioxothian-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,1-dioxothian-3-yl)acetamide
PubChem CID110850619
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-benzyl-2-(1,1-dioxothian-3-yl)acetamide
SMILESO=C(CC1CCCS(=O)(=O)C1)NCc1ccccc1
InChIInChI=1S/C14H19NO3S/c16-14(15-10-12-5-2-1-3-6-12)9-13-7-4-8-19(17,18)11-13/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyQFCXYMOEMDEEKR-UHFFFAOYSA-N
XLogP1.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 86907941
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
N-benzyl-2-(1-cyclopropylpiperidin-4-yl)acetamide
CID 110754741
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589722
1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 55706244
2-cyclobutyl-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 103710693
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,1-dioxothian-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,1-dioxothian-3-yl)acetamide (CID 110850619) is N-benzyl-2-(1,1-dioxothian-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,1-dioxothian-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,1-dioxothian-3-yl)acetamide is O=C(CC1CCCS(=O)(=O)C1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1,1-dioxothian-3-yl)acetamide?
The InChIKey is QFCXYMOEMDEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14(15-10-12-5-2-1-3-6-12)9-13-7-4-8-19(17,18)11-13/h1-3,5-6,13H,4,7-11H2,(H,15,16).
What are the key properties of N-benzyl-2-(1,1-dioxothian-3-yl)acetamide?
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,1-dioxothian-3-yl)acetamide is sourced from PubChem (CID 110850619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).