N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide

C11H14N2O6S2 — CID 7260394

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S2/c1-12(10-5-6-20(16,17)8-10)21(18,19)11-4-2-3-9(7-11)13(14)15/h2-4,7,10H,5-6,8H2,1H3/t10-/m1/s1
InChIKeyGWFZMQMMOMSYBT-SNVBAGLBSA-N
MW334.38 g/mol
LogP0.40
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 7260394) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID7260394
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S2/c1-12(10-5-6-20(16,17)8-10)21(18,19)11-4-2-3-9(7-11)13(14)15/h2-4,7,10H,5-6,8H2,1H3/t10-/m1/s1
InChIKeyGWFZMQMMOMSYBT-SNVBAGLBSA-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'}

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Related Compounds

N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79118614
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 41144914
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide (CID 7260394) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide is CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GWFZMQMMOMSYBT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-12(10-5-6-20(16,17)8-10)21(18,19)11-4-2-3-9(7-11)13(14)15/h2-4,7,10H,5-6,8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-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-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7260394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).