3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

C12H16FN3O4S — CID 114794131

IUPAC3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CCCN1
InChIInChI=1S/C12H16FN3O4S/c13-10-4-1-5-11(12(10)16(17)18)21(19,20)15-8-6-9-3-2-7-14-9/h1,4-5,9,14-15H,2-3,6-8H2
InChIKeyCONXWNMKFLOGIB-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.15
Rot. Bonds6

About 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (PubChem CID 114794131) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
PubChem CID114794131
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CCCN1
InChIInChI=1S/C12H16FN3O4S/c13-10-4-1-5-11(12(10)16(17)18)21(19,20)15-8-6-9-3-2-7-14-9/h1,4-5,9,14-15H,2-3,6-8H2
InChIKeyCONXWNMKFLOGIB-UHFFFAOYSA-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'}

Analyze 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723462
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
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
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
2-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972561
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 104972614

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (CID 114794131) is 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1CCCN1.
What is the InChIKey of 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The InChIKey is CONXWNMKFLOGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-4-1-5-11(12(10)16(17)18)21(19,20)15-8-6-9-3-2-7-14-9/h1,4-5,9,14-15H,2-3,6-8H2.
What are the key properties of 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)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 3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 114794131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).