N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide

C10H10FN3O4S — CID 29040571

IUPACN-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,6H2,1H3
InChIKeyWKOXOPWCVDWQCM-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.27
Rot. Bonds5

About N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide

N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 29040571) has the molecular formula C10H10FN3O4S and a molecular weight of 287.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
PubChem CID29040571
Molecular FormulaC10H10FN3O4S
Molecular Weight287.27 g/mol
Exact Mass287.04
IUPAC NameN-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,6H2,1H3
InChIKeyWKOXOPWCVDWQCM-UHFFFAOYSA-N
XLogP1.27
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide (CID 29040571) is N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide is CN(CCC#N)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is WKOXOPWCVDWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,6H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide?
N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 287.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 29040571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).