N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide

C13H17NO5S2 — CID 110771301

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(16,17)12-4-2-10(3-5-12)8-13(15)14-11-6-7-21(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeyKWUIFVOBJRCIDO-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.06
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 110771301) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
PubChem CID110771301
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(16,17)12-4-2-10(3-5-12)8-13(15)14-11-6-7-21(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeyKWUIFVOBJRCIDO-UHFFFAOYSA-N
XLogP-0.06
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27711021
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110600977
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110407099
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 113153702

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide (CID 110771301) is N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is KWUIFVOBJRCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20(16,17)12-4-2-10(3-5-12)8-13(15)14-11-6-7-21(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 331.42 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 110771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).