N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H19FN2O4S2 — CID 20965729

IUPACN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19FN2O4S2/c1-13-19(28-20(23-13)14-2-4-15(21)5-3-14)8-9-22-29(24,25)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12,22H,8-11H2,1H3
InChIKeyNSLIIMMEQMANSE-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.55
Rot. Bonds6

About N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20965729) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID20965729
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC NameN-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19FN2O4S2/c1-13-19(28-20(23-13)14-2-4-15(21)5-3-14)8-9-22-29(24,25)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12,22H,8-11H2,1H3
InChIKeyNSLIIMMEQMANSE-UHFFFAOYSA-N
XLogP3.55
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7503062
N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22584843
4-fluoro-3-methyl-N-[2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7503113
4-fluoro-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7518293
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]propane-1-sulfonamide
CID 7503071
2-fluoro-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7503085
N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 7202350
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 18563024
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91907142
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121798
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20965729) is N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1nc(-c2ccc(F)cc2)sc1CCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NSLIIMMEQMANSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c1-13-19(28-20(23-13)14-2-4-15(21)5-3-14)8-9-22-29(24,25)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12,22H,8-11H2,1H3.
What are the key properties of N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20965729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).