2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

C11H10FN3O4S — CID 106386123

IUPAC2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc[nH]c2)c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-10-5-9(15(16)17)1-2-11(10)20(18,19)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyZWGDBGXXHPBLMT-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.54
Rot. Bonds5

About 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (PubChem CID 106386123) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
PubChem CID106386123
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc[nH]c2)c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-10-5-9(15(16)17)1-2-11(10)20(18,19)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyZWGDBGXXHPBLMT-UHFFFAOYSA-N
XLogP1.54
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386260
2,5-difluoro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386078
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2-chloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386170
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
CID 61226075
N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (CID 106386123) is 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc[nH]c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The InChIKey is ZWGDBGXXHPBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c12-10-5-9(15(16)17)1-2-11(10)20(18,19)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2.
What are the key properties of 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide has a molecular weight of 299.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106386123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).