N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide

C13H16N2O7S3 — CID 21206371

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7S3/c1-23(19)10-2-3-12(11(6-10)15(17)18)24(20)7-13(16)14-9-4-5-25(21,22)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyMXUSTHHPBSWJLZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP-0.26
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide (PubChem CID 21206371) has the molecular formula C13H16N2O7S3 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
PubChem CID21206371
Molecular FormulaC13H16N2O7S3
Molecular Weight408.48 g/mol
Exact Mass408.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7S3/c1-23(19)10-2-3-12(11(6-10)15(17)18)24(20)7-13(16)14-9-4-5-25(21,22)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyMXUSTHHPBSWJLZ-UHFFFAOYSA-N
XLogP-0.26
TPSA140.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide 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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
CID 51954642
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
CID 7825396
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide (CID 21206371) is N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide is CS(=O)c1ccc(S(=O)CC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The InChIKey is MXUSTHHPBSWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S3/c1-23(19)10-2-3-12(11(6-10)15(17)18)24(20)7-13(16)14-9-4-5-25(21,22)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide has a molecular weight of 408.48 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide is sourced from PubChem (CID 21206371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).