N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H16FN3O3S3 — CID 55528148

IUPACN-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1csc(COc2ccc(F)cc2)n1)c1nccs1
InChIInChI=1S/C20H16FN3O3S3/c21-15-6-8-17(9-7-15)27-13-19-23-16(14-29-19)12-24(20-22-10-11-28-20)30(25,26)18-4-2-1-3-5-18/h1-11,14H,12-13H2
InChIKeyMRODLBJUTLTZPZ-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.71
Rot. Bonds8

About N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 55528148) has the molecular formula C20H16FN3O3S3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID55528148
Molecular FormulaC20H16FN3O3S3
Molecular Weight461.57 g/mol
Exact Mass461.03
IUPAC NameN-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1csc(COc2ccc(F)cc2)n1)c1nccs1
InChIInChI=1S/C20H16FN3O3S3/c21-15-6-8-17(9-7-15)27-13-19-23-16(14-29-19)12-24(20-22-10-11-28-20)30(25,26)18-4-2-1-3-5-18/h1-11,14H,12-13H2
InChIKeyMRODLBJUTLTZPZ-UHFFFAOYSA-N
XLogP4.71
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 35433928
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-methoxy-1-phenylmethanamine
CID 166205958
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
N-(1,3-thiazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]benzenesulfonamide
CID 24598704
N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 17411684
4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 52554108
N-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 35433851
2-[cyclopropyl-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]amino]ethanol
CID 60510275
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 46009805
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 55418752
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 42682480

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 55528148) is N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1csc(COc2ccc(F)cc2)n1)c1nccs1.
What is the InChIKey of N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MRODLBJUTLTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S3/c21-15-6-8-17(9-7-15)27-13-19-23-16(14-29-19)12-24(20-22-10-11-28-20)30(25,26)18-4-2-1-3-5-18/h1-11,14H,12-13H2.
What are the key properties of N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 461.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 55528148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).