N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide

C14H14FN3O4S — CID 84591509

IUPACN-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
SMILESNC(CNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14FN3O4S/c15-11-7-4-8-13(18(19)20)14(11)23(21,22)17-9-12(16)10-5-2-1-3-6-10/h1-8,12,17H,9,16H2
InChIKeyKGNFWGIERDMBFO-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.71
Rot. Bonds6

About N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide

N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide (PubChem CID 84591509) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
PubChem CID84591509
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC NameN-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
SMILESNC(CNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14FN3O4S/c15-11-7-4-8-13(18(19)20)14(11)23(21,22)17-9-12(16)10-5-2-1-3-6-10/h1-8,12,17H,9,16H2
InChIKeyKGNFWGIERDMBFO-UHFFFAOYSA-N
XLogP1.71
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.71
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-[(4-Methylphenyl)methyl]-4-nitro-benzenesulfonamide
CID 743480
N-benzyl-2,4-dinitrobenzenesulfonamide
CID 25047698
N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 2250659
N-cyclooctyl-2-nitrobenzenesulfonamide
CID 814232
N-(2-methylbenzyl)-2-nitrobenzenesulfonamide
CID 882976
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-nitrobenzenesulfonamide
CID 2190077
4-fluoro-N-(4-methyl-2-nitrophenyl)benzenesulfonamide
CID 2843423
4-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 1756834
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671
2-Nitro-N-phenylbenzenesulfonamide
CID 229600
4-Methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 309044
N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 737610

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide (CID 84591509) is N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide is NC(CNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide?
The InChIKey is KGNFWGIERDMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c15-11-7-4-8-13(18(19)20)14(11)23(21,22)17-9-12(16)10-5-2-1-3-6-10/h1-8,12,17H,9,16H2.
What are the key properties of N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide?
N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide has a molecular weight of 339.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide is sourced from PubChem (CID 84591509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).