N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

C12H15FN2O4S2 — CID 61046290

IUPACN-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H15FN2O4S2/c1-3-15(8-4-7-14)21(18,19)12-9-10(20(2,16)17)5-6-11(12)13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyNNWFHVOAXGTIHS-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.15
Rot. Bonds6

About N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 61046290) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID61046290
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC NameN-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H15FN2O4S2/c1-3-15(8-4-7-14)21(18,19)12-9-10(20(2,16)17)5-6-11(12)13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyNNWFHVOAXGTIHS-UHFFFAOYSA-N
XLogP1.15
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 61046290) is N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is NNWFHVOAXGTIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-3-15(8-4-7-14)21(18,19)12-9-10(20(2,16)17)5-6-11(12)13/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 334.39 g/mol, XLogP of 1.15, 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-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 61046290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).