8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C16H17NO4S2 — CID 4897978

IUPAC8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C16H17NO4S2/c18-23(19,16-3-1-8-22-16)17-5-4-12-9-14-15(10-13(12)11-17)21-7-2-6-20-14/h1,3,8-10H,2,4-7,11H2
InChIKeyZBNMDUNFBNYHCD-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.66
Rot. Bonds2

About 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 4897978) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID4897978
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C16H17NO4S2/c18-23(19,16-3-1-8-22-16)17-5-4-12-9-14-15(10-13(12)11-17)21-7-2-6-20-14/h1,3,8-10H,2,4-7,11H2
InChIKeyZBNMDUNFBNYHCD-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline with MolForge

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Related Compounds

8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843
8-(4-bromophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899106
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4976241
1-thiophen-2-ylsulfonylpiperidine
CID 765823
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647156
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629

Frequently Asked Questions

What is the IUPAC name of 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 4897978) is 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is O=S(=O)(c1cccs1)N1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is ZBNMDUNFBNYHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c18-23(19,16-3-1-8-22-16)17-5-4-12-9-14-15(10-13(12)11-17)21-7-2-6-20-14/h1,3,8-10H,2,4-7,11H2.
What are the key properties of 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 351.45 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 4897978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).