N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

C15H16FN3O4S — CID 66716549

IUPACN-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16FN3O4S/c1-18(10-15(17)11-3-2-4-12(16)9-11)24(22,23)14-7-5-13(6-8-14)19(20)21/h2-9,15H,10,17H2,1H3
InChIKeyYWUQVHCZRYQTHA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.05
Rot. Bonds6

About N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 66716549) has the molecular formula C15H16FN3O4S and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID66716549
Molecular FormulaC15H16FN3O4S
Molecular Weight353.38 g/mol
Exact Mass353.08
IUPAC NameN-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16FN3O4S/c1-18(10-15(17)11-3-2-4-12(16)9-11)24(22,23)14-7-5-13(6-8-14)19(20)21/h2-9,15H,10,17H2,1H3
InChIKeyYWUQVHCZRYQTHA-UHFFFAOYSA-N
XLogP2.05
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 66716549) is N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is CN(CC(N)c1cccc(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is YWUQVHCZRYQTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4S/c1-18(10-15(17)11-3-2-4-12(16)9-11)24(22,23)14-7-5-13(6-8-14)19(20)21/h2-9,15H,10,17H2,1H3.
What are the key properties of N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 353.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 66716549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).