N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide

C8H10ClN3O4S — CID 106441899

IUPACN-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C8H10ClN3O4S/c1-11(5-4-9)17(15,16)7-2-3-8(10-6-7)12(13)14/h2-3,6H,4-5H2,1H3
InChIKeyGSWRCSVIJRRNQW-UHFFFAOYSA-N
MW279.70 g/mol
LogP0.85
Rot. Bonds5

About N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide

N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide (PubChem CID 106441899) has the molecular formula C8H10ClN3O4S and a molecular weight of 279.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide
PubChem CID106441899
Molecular FormulaC8H10ClN3O4S
Molecular Weight279.70 g/mol
Exact Mass279.01
IUPAC NameN-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C8H10ClN3O4S/c1-11(5-4-9)17(15,16)7-2-3-8(10-6-7)12(13)14/h2-3,6H,4-5H2,1H3
InChIKeyGSWRCSVIJRRNQW-UHFFFAOYSA-N
XLogP0.85
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide (CID 106441899) is N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide is CN(CCCl)S(=O)(=O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide?
The InChIKey is GSWRCSVIJRRNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4S/c1-11(5-4-9)17(15,16)7-2-3-8(10-6-7)12(13)14/h2-3,6H,4-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide?
N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide has a molecular weight of 279.70 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide is sourced from PubChem (CID 106441899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).