N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide

C15H19NO4S — CID 110861049

IUPACN-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H19NO4S/c1-11(17)13-3-2-4-14(10-13)16-15(18)9-12-5-7-21(19,20)8-6-12/h2-4,10,12H,5-9H2,1H3,(H,16,18)
InChIKeyIPXXPIIGQGZMNT-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.04
Rot. Bonds4

About N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide

N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide (PubChem CID 110861049) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
PubChem CID110861049
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H19NO4S/c1-11(17)13-3-2-4-14(10-13)16-15(18)9-12-5-7-21(19,20)8-6-12/h2-4,10,12H,5-9H2,1H3,(H,16,18)
InChIKeyIPXXPIIGQGZMNT-UHFFFAOYSA-N
XLogP2.04
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
N-(3-acetylphenyl)-2-(oxan-4-yl)acetamide
CID 110861044
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(3-acetylphenyl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 79610778
N-(3-acetylphenyl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide;hydrochloride
CID 119673318
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80518042
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 60546387
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-acetylphenyl)acetamide
CID 113165079
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 84577292
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide (CID 110861049) is N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide is CC(=O)c1cccc(NC(=O)CC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is IPXXPIIGQGZMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11(17)13-3-2-4-14(10-13)16-15(18)9-12-5-7-21(19,20)8-6-12/h2-4,10,12H,5-9H2,1H3,(H,16,18).
What are the key properties of N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide?
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 309.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 110861049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).