2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide

C12H16FN3O4S — CID 104972697

IUPAC2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC[C@@H]2CCCN2)c1
InChIInChI=1S/C12H16FN3O4S/c13-11-4-3-10(16(17)18)8-12(11)21(19,20)15-7-5-9-2-1-6-14-9/h3-4,8-9,14-15H,1-2,5-7H2/t9-/m0/s1
InChIKeyZJKMGWFOOJFPPP-VIFPVBQESA-N
MW317.34 g/mol
LogP1.15
Rot. Bonds6

About 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide

2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide (PubChem CID 104972697) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
PubChem CID104972697
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC[C@@H]2CCCN2)c1
InChIInChI=1S/C12H16FN3O4S/c13-11-4-3-10(16(17)18)8-12(11)21(19,20)15-7-5-9-2-1-6-14-9/h3-4,8-9,14-15H,1-2,5-7H2/t9-/m0/s1
InChIKeyZJKMGWFOOJFPPP-VIFPVBQESA-N
XLogP1.15
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.15
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-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540772
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794187
2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723462
2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974535
2,5-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972576

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide (CID 104972697) is 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCC[C@@H]2CCCN2)c1.
What is the InChIKey of 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is ZJKMGWFOOJFPPP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-11-4-3-10(16(17)18)8-12(11)21(19,20)15-7-5-9-2-1-6-14-9/h3-4,8-9,14-15H,1-2,5-7H2/t9-/m0/s1.
What are the key properties of 2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.15, 6 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-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 104972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).