N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide

C8H10FN3O4S — CID 86780511

IUPACN-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
SMILESNCCNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H10FN3O4S/c9-6-2-1-3-7(12(13)14)8(6)17(15,16)11-5-4-10/h1-3,11H,4-5,10H2
InChIKeyAYTHSEJFXXYRTR-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.03
Rot. Bonds5

About N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide

N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide (PubChem CID 86780511) has the molecular formula C8H10FN3O4S and a molecular weight of 263.25 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
PubChem CID86780511
Molecular FormulaC8H10FN3O4S
Molecular Weight263.25 g/mol
Exact Mass263.04
IUPAC NameN-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
SMILESNCCNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H10FN3O4S/c9-6-2-1-3-7(12(13)14)8(6)17(15,16)11-5-4-10/h1-3,11H,4-5,10H2
InChIKeyAYTHSEJFXXYRTR-UHFFFAOYSA-N
XLogP-0.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2,6-difluorobenzenesulfonamide
CID 43603529
N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 84591509
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723462
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide (CID 86780511) is N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide is NCCNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The InChIKey is AYTHSEJFXXYRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O4S/c9-6-2-1-3-7(12(13)14)8(6)17(15,16)11-5-4-10/h1-3,11H,4-5,10H2.
What are the key properties of N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide?
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide has a molecular weight of 263.25 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide is sourced from PubChem (CID 86780511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).