N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide

C11H12FN3O4S — CID 82839672

IUPACN-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-14(7-3-6-13)20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8H,2-3,7H2,1H3
InChIKeyALISWYYZCALFBR-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.66
Rot. Bonds6

About N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide

N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82839672) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82839672
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC NameN-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-14(7-3-6-13)20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8H,2-3,7H2,1H3
InChIKeyALISWYYZCALFBR-UHFFFAOYSA-N
XLogP1.66
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.66
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-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 103697572
N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
CID 80741805

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide (CID 82839672) is N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is ALISWYYZCALFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4S/c1-2-14(7-3-6-13)20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8H,2-3,7H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 301.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82839672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).