5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide

C12H13FN4O2S — CID 61140977

IUPAC5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H13FN4O2S/c13-11-4-3-10(16)9-12(11)20(18,19)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8,16H2
InChIKeyPACCUMTZNJSDCQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.23
Rot. Bonds6

About 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide

5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide (PubChem CID 61140977) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
PubChem CID61140977
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H13FN4O2S/c13-11-4-3-10(16)9-12(11)20(18,19)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8,16H2
InChIKeyPACCUMTZNJSDCQ-UHFFFAOYSA-N
XLogP1.23
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61140970
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 65206601
4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 116528310
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
5-amino-2-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140112
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide (CID 61140977) is 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The InChIKey is PACCUMTZNJSDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-11-4-3-10(16)9-12(11)20(18,19)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8,16H2.
What are the key properties of 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide has a molecular weight of 296.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 61140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).