2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C21H22FN3O3S2 — CID 25497506

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C21H22FN3O3S2/c1-14-4-9-19(10-15(14)2)30(27,28)25(3)13-20(26)24-21-23-12-18(29-21)11-16-5-7-17(22)8-6-16/h4-10,12H,11,13H2,1-3H3,(H,23,24,26)
InChIKeyFZDGEPKGFSZCEL-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.75
Rot. Bonds7

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 25497506) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID25497506
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C21H22FN3O3S2/c1-14-4-9-19(10-15(14)2)30(27,28)25(3)13-20(26)24-21-23-12-18(29-21)11-16-5-7-17(22)8-6-16/h4-10,12H,11,13H2,1-3H3,(H,23,24,26)
InChIKeyFZDGEPKGFSZCEL-UHFFFAOYSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide 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-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 25497506) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is FZDGEPKGFSZCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-14-4-9-19(10-15(14)2)30(27,28)25(3)13-20(26)24-21-23-12-18(29-21)11-16-5-7-17(22)8-6-16/h4-10,12H,11,13H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 25497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).