5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide

C12H16FN3O2S — CID 61141061

IUPAC5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H16FN3O2S/c1-3-16(8-9(2)7-14)19(17,18)12-6-10(15)4-5-11(12)13/h4-6,9H,3,8,15H2,1-2H3
InChIKeyVJZUAGOVFYHYOT-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.58
Rot. Bonds5

About 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide

5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 61141061) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID61141061
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H16FN3O2S/c1-3-16(8-9(2)7-14)19(17,18)12-6-10(15)4-5-11(12)13/h4-6,9H,3,8,15H2,1-2H3
InChIKeyVJZUAGOVFYHYOT-UHFFFAOYSA-N
XLogP1.58
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
5-amino-N-ethyl-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43265424
2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103101009
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587604
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide (CID 61141061) is 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is VJZUAGOVFYHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-3-16(8-9(2)7-14)19(17,18)12-6-10(15)4-5-11(12)13/h4-6,9H,3,8,15H2,1-2H3.
What are the key properties of 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide?
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 61141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).