N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide

C12H12FN3O2S — CID 3731497

IUPACN,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2
InChIKeySAQJAKOLDSXOMA-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.64
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide

N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide (PubChem CID 3731497) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide
PubChem CID3731497
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC NameN,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2
InChIKeySAQJAKOLDSXOMA-UHFFFAOYSA-N
XLogP1.64
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide (CID 3731497) is N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide?
The InChIKey is SAQJAKOLDSXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2.
What are the key properties of N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide?
N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide has a molecular weight of 281.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 3731497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).