N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H21NO4S — CID 110671509

IUPACN-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21NO4S/c1-13(2)16-6-4-3-5-14(16)12-19-24(20,21)15-7-8-17-18(11-15)23-10-9-22-17/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyLBJFIPWXUUVCGK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.06
Rot. Bonds5

About N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110671509) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110671509
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21NO4S/c1-13(2)16-6-4-3-5-14(16)12-19-24(20,21)15-7-8-17-18(11-15)23-10-9-22-17/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyLBJFIPWXUUVCGK-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-propan-2-ylphenyl)methyl]-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

N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53281595
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110730433
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9190592
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(2-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30380953
N-[2-(2-hydroxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110605313
N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 46799948
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90598894
N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55460511
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819

Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110671509) is N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)c1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LBJFIPWXUUVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(2)16-6-4-3-5-14(16)12-19-24(20,21)15-7-8-17-18(11-15)23-10-9-22-17/h3-8,11,13,19H,9-10,12H2,1-2H3.
What are the key properties of N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110671509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).