3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide

C12H12FN3O4S — CID 106390739

IUPAC3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C12H12FN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-12(16(17)18)11(13)6-10/h2-6,8,14H,7H2,1H3
InChIKeyYOCKGCJLIFNQSI-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.55
Rot. Bonds5

About 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide

3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 106390739) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID106390739
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C12H12FN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-12(16(17)18)11(13)6-10/h2-6,8,14H,7H2,1H3
InChIKeyYOCKGCJLIFNQSI-UHFFFAOYSA-N
XLogP1.55
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.55
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-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390616
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 103723821
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide (CID 106390739) is 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide is Cn1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is YOCKGCJLIFNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-12(16(17)18)11(13)6-10/h2-6,8,14H,7H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide?
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 313.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 106390739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).