4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

C20H21FN2O3S — CID 2809600

IUPAC4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22-13-3-4-18(22)15-23(14-16-5-9-19(26-2)10-6-16)27(24,25)20-11-7-17(21)8-12-20/h3-13H,14-15H2,1-2H3
InChIKeyOVGZFOGEZIEAET-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.56
Rot. Bonds7

About 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 2809600) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
PubChem CID2809600
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22-13-3-4-18(22)15-23(14-16-5-9-19(26-2)10-6-16)27(24,25)20-11-7-17(21)8-12-20/h3-13H,14-15H2,1-2H3
InChIKeyOVGZFOGEZIEAET-UHFFFAOYSA-N
XLogP3.56
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (CID 2809600) is 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is OVGZFOGEZIEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-22-13-3-4-18(22)15-23(14-16-5-9-19(26-2)10-6-16)27(24,25)20-11-7-17(21)8-12-20/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 388.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 2809600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).