2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C11H15ClFN3O4S — CID 119974313

IUPAC2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC1CCCN1
InChIInChI=1S/C11H14FN3O4S.ClH/c12-9-4-1-5-10(15(16)17)11(9)20(18,19)14-7-8-3-2-6-13-8;/h1,4-5,8,13-14H,2-3,6-7H2;1H
InChIKeyQKTLYHIRNHIMJV-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.19
Rot. Bonds5

About 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119974313) has the molecular formula C11H15ClFN3O4S and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119974313
Molecular FormulaC11H15ClFN3O4S
Molecular Weight339.78 g/mol
Exact Mass339.05
IUPAC Name2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC1CCCN1
InChIInChI=1S/C11H14FN3O4S.ClH/c12-9-4-1-5-10(15(16)17)11(9)20(18,19)14-7-8-3-2-6-13-8;/h1,4-5,8,13-14H,2-3,6-7H2;1H
InChIKeyQKTLYHIRNHIMJV-UHFFFAOYSA-N
XLogP1.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.19
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-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723462
2,3-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974119
2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540772
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide
CID 103548838
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride
CID 120722936

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 119974313) is 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCC1CCCN1.
What is the InChIKey of 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is QKTLYHIRNHIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S.ClH/c12-9-4-1-5-10(15(16)17)11(9)20(18,19)14-7-8-3-2-6-13-8;/h1,4-5,8,13-14H,2-3,6-7H2;1H.
What are the key properties of 2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 1.19, 5 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-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).