2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

C12H17ClFN3O4S — CID 120723462

IUPAC2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC[C@H]1CCCN1
InChIInChI=1S/C12H16FN3O4S.ClH/c13-10-4-1-5-11(16(17)18)12(10)21(19,20)15-8-6-9-3-2-7-14-9;/h1,4-5,9,14-15H,2-3,6-8H2;1H/t9-;/m1./s1
InChIKeyRCFVVTGJAYKKFL-SBSPUUFOSA-N
MW353.80 g/mol
LogP1.58
Rot. Bonds6

About 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120723462) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
PubChem CID120723462
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC[C@H]1CCCN1
InChIInChI=1S/C12H16FN3O4S.ClH/c13-10-4-1-5-11(16(17)18)12(10)21(19,20)15-8-6-9-3-2-7-14-9;/h1,4-5,9,14-15H,2-3,6-8H2;1H/t9-;/m1./s1
InChIKeyRCFVVTGJAYKKFL-SBSPUUFOSA-N
XLogP1.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.58
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

2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
4-fluoro-2,6-dimethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723520
4-fluoro-2,6-dimethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 107328359
4-fluoro-2,6-dimethyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 107328360
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (CID 120723462) is 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC[C@H]1CCCN1.
What is the InChIKey of 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is RCFVVTGJAYKKFL-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H16FN3O4S.ClH/c13-10-4-1-5-11(16(17)18)12(10)21(19,20)15-8-6-9-3-2-7-14-9;/h1,4-5,9,14-15H,2-3,6-8H2;1H/t9-;/m1./s1.
What are the key properties of 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 353.80 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).