N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide

C18H19NO5S2 — CID 11610879

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide
SMILESCC(C)(S)C(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19NO5S2/c1-18(2,25)17(20)12-3-6-14(7-4-12)26(21,22)19-13-5-8-15-16(11-13)24-10-9-23-15/h3-8,11,19,25H,9-10H2,1-2H3
InChIKeyYHFJENQIZNDXHG-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.15
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide (PubChem CID 11610879) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide
PubChem CID11610879
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide
SMILESCC(C)(S)C(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19NO5S2/c1-18(2,25)17(20)12-3-6-14(7-4-12)26(21,22)19-13-5-8-15-16(11-13)24-10-9-23-15/h3-8,11,19,25H,9-10H2,1-2H3
InChIKeyYHFJENQIZNDXHG-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 161275390
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058526
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide (CID 11610879) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide is CC(C)(S)C(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide?
The InChIKey is YHFJENQIZNDXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-18(2,25)17(20)12-3-6-14(7-4-12)26(21,22)19-13-5-8-15-16(11-13)24-10-9-23-15/h3-8,11,19,25H,9-10H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide has a molecular weight of 393.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-2-sulfanylpropanoyl)benzenesulfonamide is sourced from PubChem (CID 11610879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).