N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide

C11H14N2O6S2 — CID 3633991

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-12(9-6-7-20(16,17)8-9)21(18,19)11-5-3-2-4-10(11)13(14)15/h2-5,9H,6-8H2,1H3
InChIKeyOHHGKNUETCFESD-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.40
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 3633991) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID3633991
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-12(9-6-7-20(16,17)8-9)21(18,19)11-5-3-2-4-10(11)13(14)15/h2-5,9H,6-8H2,1H3
InChIKeyOHHGKNUETCFESD-UHFFFAOYSA-N
XLogP0.40
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-methyl-2-nitrobenzenesulfonamide 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-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
CID 55384160
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
CID 99816141
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 7044443
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
CID 107350912

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide (CID 3633991) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is OHHGKNUETCFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-12(9-6-7-20(16,17)8-9)21(18,19)11-5-3-2-4-10(11)13(14)15/h2-5,9H,6-8H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 334.38 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3633991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).