N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H16N2O4S2 — CID 49460202

IUPACN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCCc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N2O4S2/c17-22(18,16-5-4-14-15-6-9-21-14)11-2-3-12-13(10-11)20-8-1-7-19-12/h2-3,6,9-10,16H,1,4-5,7-8H2
InChIKeyBDTMALFEOSTGIM-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.83
Rot. Bonds5

About N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 49460202) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID49460202
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC NameN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCCc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N2O4S2/c17-22(18,16-5-4-14-15-6-9-21-14)11-2-3-12-13(10-11)20-8-1-7-19-12/h2-3,6,9-10,16H,1,4-5,7-8H2
InChIKeyBDTMALFEOSTGIM-UHFFFAOYSA-N
XLogP1.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
4-amino-3-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 82844642
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 49460269
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115598540
3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63239719
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 49460202) is N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NCCc1nccs1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BDTMALFEOSTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-22(18,16-5-4-14-15-6-9-21-14)11-2-3-12-13(10-11)20-8-1-7-19-12/h2-3,6,9-10,16H,1,4-5,7-8H2.
What are the key properties of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 340.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 49460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).