N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide

C12H13NO4S2 — CID 10732912

IUPACN-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H13NO4S2/c1-9(14)13-11-7-19(16,17)8-12(11)18(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyCQRYTMWWMLNAMP-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.57
Rot. Bonds3

About N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide

N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide (PubChem CID 10732912) has the molecular formula C12H13NO4S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
PubChem CID10732912
Molecular FormulaC12H13NO4S2
Molecular Weight299.37 g/mol
Exact Mass299.03
IUPAC NameN-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H13NO4S2/c1-9(14)13-11-7-19(16,17)8-12(11)18(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyCQRYTMWWMLNAMP-UHFFFAOYSA-N
XLogP0.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 2766974
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
CID 2997922
2-(benzenesulfonyl)-N-propan-2-ylacetamide
CID 3324748
2-(Phenylsulfinyl)acetamide
CID 12335699
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
3-(Benzenesulfonyl)propanamide
CID 853565
2,4-Thiazolidinedione, 5-[(4-fluorophenyl)sulfonyl]-
CID 10516511
2-(Benzenesulfonyl)acetamide
CID 1810305
2-(benzenesulfonyl)-N-tert-butylacetamide
CID 851315
Acetamide, N-[1-methylene-2-(phenylthio)-2-propenyl]-
CID 10798920
2-[(Phenylsulfonyl)methylene]-4-thiazolidinone
CID 23906212
N-ethyl-2-(4-fluorophenyl)sulfonylacetamide
CID 60777161

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The IUPAC name of N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide (CID 10732912) is N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide.
What is the SMILES notation for N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The canonical SMILES for N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide is CC(=O)NC1=C(S(=O)c2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The InChIKey is CQRYTMWWMLNAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S2/c1-9(14)13-11-7-19(16,17)8-12(11)18(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide has a molecular weight of 299.37 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfinyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide is sourced from PubChem (CID 10732912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).