4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride

C11H13FN2O4S2 — CID 114791502

IUPAC4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C11H13FN2O4S2/c1-2-14(9-3-8-13)20(17,18)11-6-4-10(5-7-11)19(12,15)16/h4-7H,2-3,9H2,1H3
InChIKeyGGUOZDFCMLMOBM-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.27
Rot. Bonds6

About 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride

4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791502) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791502
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Name4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C11H13FN2O4S2/c1-2-14(9-3-8-13)20(17,18)11-6-4-10(5-7-11)19(12,15)16/h4-7H,2-3,9H2,1H3
InChIKeyGGUOZDFCMLMOBM-UHFFFAOYSA-N
XLogP1.27
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[butyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791222
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 65479793
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
N-(2-cyanoethyl)-N-ethyl-1-methylpyrazole-4-sulfonamide
CID 55210793
4-[ethyl(2-methylbutyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791690
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride (CID 114791502) is 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride is CCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is GGUOZDFCMLMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-2-14(9-3-8-13)20(17,18)11-6-4-10(5-7-11)19(12,15)16/h4-7H,2-3,9H2,1H3.
What are the key properties of 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 320.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).