N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide

C12H13N3O6S2 — CID 170372081

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCN1C(=O)CSC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6S2/c1-13(6-7-14-11(16)8-22-12(14)17)23(20,21)10-5-3-2-4-9(10)15(18)19/h2-5H,6-8H2,1H3
InChIKeyOQOXADIBUVZWRQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.91
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 170372081) has the molecular formula C12H13N3O6S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID170372081
Molecular FormulaC12H13N3O6S2
Molecular Weight359.39 g/mol
Exact Mass359.02
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCN1C(=O)CSC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6S2/c1-13(6-7-14-11(16)8-22-12(14)17)23(20,21)10-5-3-2-4-9(10)15(18)19/h2-5H,6-8H2,1H3
InChIKeyOQOXADIBUVZWRQ-UHFFFAOYSA-N
XLogP0.91
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-(3-carbazol-9-ylpropyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 67368093

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (CID 170372081) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is CN(CCN1C(=O)CSC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is OQOXADIBUVZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S2/c1-13(6-7-14-11(16)8-22-12(14)17)23(20,21)10-5-3-2-4-9(10)15(18)19/h2-5H,6-8H2,1H3.
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 359.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170372081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).