N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C15H17NO4S3 — CID 38256835

IUPACN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSCc1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO4S3/c17-23(18,16-4-8-22-11-12-3-7-21-10-12)13-1-2-14-15(9-13)20-6-5-19-14/h1-3,7,9-10,16H,4-6,8,11H2
InChIKeyANLLKICQGQOLKJ-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.73
Rot. Bonds7

About N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 38256835) has the molecular formula C15H17NO4S3 and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID38256835
Molecular FormulaC15H17NO4S3
Molecular Weight371.51 g/mol
Exact Mass371.03
IUPAC NameN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSCc1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO4S3/c17-23(18,16-4-8-22-11-12-3-7-21-10-12)13-1-2-14-15(9-13)20-6-5-19-14/h1-3,7,9-10,16H,4-6,8,11H2
InChIKeyANLLKICQGQOLKJ-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110222207
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583

Frequently Asked Questions

What is the IUPAC name of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 38256835) is N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCSCc1ccsc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ANLLKICQGQOLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S3/c17-23(18,16-4-8-22-11-12-3-7-21-10-12)13-1-2-14-15(9-13)20-6-5-19-14/h1-3,7,9-10,16H,4-6,8,11H2.
What are the key properties of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 371.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 38256835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).