3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide

C12H10FN3O4S — CID 82846618

IUPAC3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccncc2)cc1F
InChIInChI=1S/C12H10FN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-8-9-3-5-14-6-4-9/h1-7,15H,8H2
InChIKeyOLAKYEWBLSOZNU-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.61
Rot. Bonds5

About 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide

3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 82846618) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID82846618
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccncc2)cc1F
InChIInChI=1S/C12H10FN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-8-9-3-5-14-6-4-9/h1-7,15H,8H2
InChIKeyOLAKYEWBLSOZNU-UHFFFAOYSA-N
XLogP1.61
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.61
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

3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
2,4-dinitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 14616990
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
5-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
3-amino-4-bromo-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 115328707
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 82846618) is 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccncc2)cc1F.
What is the InChIKey of 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is OLAKYEWBLSOZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-8-9-3-5-14-6-4-9/h1-7,15H,8H2.
What are the key properties of 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 311.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82846618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).