2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C11H14FN3O4S — CID 62540772

IUPAC2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)6-11(10)20(18,19)14-7-8-2-1-5-13-8/h3-4,6,8,13-14H,1-2,5,7H2
InChIKeyRVVFYWYILCEEND-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.76
Rot. Bonds5

About 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 62540772) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID62540772
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)6-11(10)20(18,19)14-7-8-2-1-5-13-8/h3-4,6,8,13-14H,1-2,5,7H2
InChIKeyRVVFYWYILCEEND-UHFFFAOYSA-N
XLogP0.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.76
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-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974535
2-fluoro-5-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 94479302
2,5-difluoro-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43344425
2-fluoro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119974473
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
2,3-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974119
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 62540772) is 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC2CCCN2)c1.
What is the InChIKey of 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is RVVFYWYILCEEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)6-11(10)20(18,19)14-7-8-2-1-5-13-8/h3-4,6,8,13-14H,1-2,5,7H2.
What are the key properties of 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 303.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 62540772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).