N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H14F3NO4S2 — CID 16615646

IUPACN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccccc1SCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14F3NO4S2/c17-16(18,19)10-25-15-4-2-1-3-12(15)20-26(21,22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,20H,7-8,10H2
InChIKeyWMDYPFVKSNMHTA-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.91
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 16615646) has the molecular formula C16H14F3NO4S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID16615646
Molecular FormulaC16H14F3NO4S2
Molecular Weight405.42 g/mol
Exact Mass405.03
IUPAC NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccccc1SCC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14F3NO4S2/c17-16(18,19)10-25-15-4-2-1-3-12(15)20-26(21,22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,20H,7-8,10H2
InChIKeyWMDYPFVKSNMHTA-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148581
1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide
CID 55647338
4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16962565
1-(sulfamoylamino)-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 112573492
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2444334
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 8500598
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 16615646) is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccccc1SCC(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WMDYPFVKSNMHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S2/c17-16(18,19)10-25-15-4-2-1-3-12(15)20-26(21,22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,20H,7-8,10H2.
What are the key properties of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 405.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 16615646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).