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

C17H16N2O4S3 — CID 121121798

IUPACN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(-c2cccs2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O4S3/c1-11-16(25-17(19-11)15-3-2-8-24-15)10-18-26(20,21)12-4-5-13-14(9-12)23-7-6-22-13/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyBQDLMIYJEUTPMV-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.43
Rot. Bonds5

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

N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 121121798) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID121121798
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(-c2cccs2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O4S3/c1-11-16(25-17(19-11)15-3-2-8-24-15)10-18-26(20,21)12-4-5-13-14(9-12)23-7-6-22-13/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyBQDLMIYJEUTPMV-UHFFFAOYSA-N
XLogP3.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947
3-chloro-4-fluoro-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 71795454
2,4-dimethyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121789
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20965729
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472
2,5-dimethoxy-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121796
1-(3,5-difluorophenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]methanesulfonamide
CID 121121873
1-(3-methylphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]methanesulfonamide
CID 121121878
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53163147
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 121121798) is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1nc(-c2cccs2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BQDLMIYJEUTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c1-11-16(25-17(19-11)15-3-2-8-24-15)10-18-26(20,21)12-4-5-13-14(9-12)23-7-6-22-13/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 121121798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).