4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide

C12H16FN3O4S — CID 83017405

IUPAC4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NN2CCCCC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-15-5-3-2-4-6-15/h7-8,14H,2-6H2,1H3
InChIKeyUOJWUCNWAQLPBZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.72
Rot. Bonds4

About 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide (PubChem CID 83017405) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
PubChem CID83017405
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NN2CCCCC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-15-5-3-2-4-6-15/h7-8,14H,2-6H2,1H3
InChIKeyUOJWUCNWAQLPBZ-UHFFFAOYSA-N
XLogP1.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075398
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421974
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one
CID 115421917
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide (CID 83017405) is 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)NN2CCCCC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide?
The InChIKey is UOJWUCNWAQLPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-15-5-3-2-4-6-15/h7-8,14H,2-6H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 83017405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).