4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide

C12H16FN3O4S — CID 114695261

IUPAC4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1NCCCC1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4S/c1-8-11(3-2-6-14-8)15-21(19,20)9-4-5-10(13)12(7-9)16(17)18/h4-5,7-8,11,14-15H,2-3,6H2,1H3
InChIKeyXIKRPIDDNZOJAS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.15
Rot. Bonds4

About 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide

4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 114695261) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
PubChem CID114695261
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1NCCCC1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4S/c1-8-11(3-2-6-14-8)15-21(19,20)9-4-5-10(13)12(7-9)16(17)18/h4-5,7-8,11,14-15H,2-3,6H2,1H3
InChIKeyXIKRPIDDNZOJAS-UHFFFAOYSA-N
XLogP1.15
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

3,4-difluoro-N-[(2S,3S)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515718
4-fluoro-N-(2-methylpiperidin-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 120726654
4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043193
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
N-[2-fluoro-5-[(2-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120726743
3-fluoro-4-(methanesulfonamido)-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 120726470
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
N-(2-aminocyclopropyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43596899
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide (CID 114695261) is 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide is CC1NCCCC1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is XIKRPIDDNZOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-8-11(3-2-6-14-8)15-21(19,20)9-4-5-10(13)12(7-9)16(17)18/h4-5,7-8,11,14-15H,2-3,6H2,1H3.
What are the key properties of 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 114695261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).