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

C19H21NO4S — CID 110647156

IUPAC7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1
InChIInChI=1S/C19H21NO4S/c1-2-14-3-5-17(6-4-14)25(21,22)20-8-7-15-11-18-19(12-16(15)13-20)24-10-9-23-18/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyKXXBQOPRMVDTHH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.77
Rot. Bonds3

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

7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 110647156) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID110647156
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1
InChIInChI=1S/C19H21NO4S/c1-2-14-3-5-17(6-4-14)25(21,22)20-8-7-15-11-18-19(12-16(15)13-20)24-10-9-23-18/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyKXXBQOPRMVDTHH-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
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-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethylphenyl)morpholine
CID 110364061
8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4897978
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (CID 110647156) is 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is CCc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1.
What is the InChIKey of 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is KXXBQOPRMVDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-2-14-3-5-17(6-4-14)25(21,22)20-8-7-15-11-18-19(12-16(15)13-20)24-10-9-23-18/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 359.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 110647156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).