4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

C24H31FN4O2S — CID 58561239

IUPAC4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3F)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31FN4O2S/c1-16(2)14-22-24(17(3)29(6)26-22)27-32(30,31)20-12-10-18(11-13-20)21-9-7-8-19(23(21)25)15-28(4)5/h7-13,16,27H,14-15H2,1-6H3
InChIKeyMLQKDZOPUTYQGI-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.60
Rot. Bonds8

About 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561239) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561239
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3F)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31FN4O2S/c1-16(2)14-22-24(17(3)29(6)26-22)27-32(30,31)20-12-10-18(11-13-20)21-9-7-8-19(23(21)25)15-28(4)5/h7-13,16,27H,14-15H2,1-6H3
InChIKeyMLQKDZOPUTYQGI-UHFFFAOYSA-N
XLogP4.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide with MolForge

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd88558
CID 57402327
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561239) is 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3F)cc2)c(CC(C)C)nn1C.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is MLQKDZOPUTYQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-16(2)14-22-24(17(3)29(6)26-22)27-32(30,31)20-12-10-18(11-13-20)21-9-7-8-19(23(21)25)15-28(4)5/h7-13,16,27H,14-15H2,1-6H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 458.60 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-2-fluorophenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).