2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde

C18H22FN3O3S — CID 174299859

IUPAC2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde
SMILESCC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1nn(N(C)CC=O)cc1F
InChIInChI=1S/C18H22FN3O3S/c1-13-5-6-16(15(3)9-13)10-14(2)12-26(24,25)18-17(19)11-22(20-18)21(4)7-8-23/h5-6,8-11H,7,12H2,1-4H3
InChIKeySHTOQEAWNSLTAG-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.28
Rot. Bonds7

About 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde

2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde (PubChem CID 174299859) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde
PubChem CID174299859
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde
SMILESCC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1nn(N(C)CC=O)cc1F
InChIInChI=1S/C18H22FN3O3S/c1-13-5-6-16(15(3)9-13)10-14(2)12-26(24,25)18-17(19)11-22(20-18)21(4)7-8-23/h5-6,8-11H,7,12H2,1-4H3
InChIKeySHTOQEAWNSLTAG-UHFFFAOYSA-N
XLogP2.28
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde?
The IUPAC name of 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde (CID 174299859) is 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde.
What is the SMILES notation for 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde?
The canonical SMILES for 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde is CC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1nn(N(C)CC=O)cc1F.
What is the InChIKey of 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde?
The InChIKey is SHTOQEAWNSLTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-13-5-6-16(15(3)9-13)10-14(2)12-26(24,25)18-17(19)11-22(20-18)21(4)7-8-23/h5-6,8-11H,7,12H2,1-4H3.
What are the key properties of 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde?
2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde has a molecular weight of 379.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoropyrazol-1-yl]-methylamino]acetaldehyde is sourced from PubChem (CID 174299859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).