7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline

C17H16ClNO4S — CID 110647199

IUPAC7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C17H16ClNO4S/c18-14-2-1-3-15(10-14)24(20,21)19-5-4-12-8-16-17(9-13(12)11-19)23-7-6-22-16/h1-3,8-10H,4-7,11H2
InChIKeyOXMXOXVLLPFGAW-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.86
Rot. Bonds2

About 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline

7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 110647199) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID110647199
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C17H16ClNO4S/c18-14-2-1-3-15(10-14)24(20,21)19-5-4-12-8-16-17(9-13(12)11-19)23-7-6-22-16/h1-3,8-10H,4-7,11H2
InChIKeyOXMXOXVLLPFGAW-UHFFFAOYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4976241
8-(4-bromophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899106
8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4897978
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
CID 10385820
6-[(5,6-dichloro-3-pyridinyl)sulfonyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110616106
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)morpholine
CID 110327031

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (CID 110647199) is 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is O=S(=O)(c1cccc(Cl)c1)N1CCc2cc3c(cc2C1)OCCO3.
What is the InChIKey of 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is OXMXOXVLLPFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-14-2-1-3-15(10-14)24(20,21)19-5-4-12-8-16-17(9-13(12)11-19)23-7-6-22-16/h1-3,8-10H,4-7,11H2.
What are the key properties of 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 365.84 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 110647199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).