N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide

C16H18FN3O4S — CID 41455064

IUPACN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O4S/c1-19(2)15(12-7-9-13(17)10-8-12)11-18-25(23,24)16-6-4-3-5-14(16)20(21)22/h3-10,15,18H,11H2,1-2H3/t15-/m0/s1
InChIKeyYEAIJGNKFVYBPL-HNNXBMFYSA-N
MW367.40 g/mol
LogP2.32
Rot. Bonds7

About N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide

N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 41455064) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID41455064
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC NameN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O4S/c1-19(2)15(12-7-9-13(17)10-8-12)11-18-25(23,24)16-6-4-3-5-14(16)20(21)22/h3-10,15,18H,11H2,1-2H3/t15-/m0/s1
InChIKeyYEAIJGNKFVYBPL-HNNXBMFYSA-N
XLogP2.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.32
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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Related Compounds

N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 2250659
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2969582
N-(2-methylbenzyl)-2-nitrobenzenesulfonamide
CID 882976
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-nitrobenzenesulfonamide
CID 2190077
1-(1-Benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902453
4-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 1756834
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671
4-(4-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1069122
4-[2-[(4-Nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)-4-nitrobenzenesulfonamide
CID 18578238
2-[(4-Fluoro-benzenesulfonyl)-(2-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44312010

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide (CID 41455064) is N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide is CN(C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is YEAIJGNKFVYBPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-19(2)15(12-7-9-13(17)10-8-12)11-18-25(23,24)16-6-4-3-5-14(16)20(21)22/h3-10,15,18H,11H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 41455064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).