8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C19H17ClF3NO4S — CID 4976241

IUPAC8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C19H17ClF3NO4S/c20-16-3-2-14(10-15(16)19(21,22)23)29(25,26)24-5-4-12-8-17-18(9-13(12)11-24)28-7-1-6-27-17/h2-3,8-10H,1,4-7,11H2
InChIKeyQYROZUPTOHFISB-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.27
Rot. Bonds2

About 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 4976241) has the molecular formula C19H17ClF3NO4S and a molecular weight of 447.86 g/mol. Its IUPAC name is 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID4976241
Molecular FormulaC19H17ClF3NO4S
Molecular Weight447.86 g/mol
Exact Mass447.05
IUPAC Name8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C19H17ClF3NO4S/c20-16-3-2-14(10-15(16)19(21,22)23)29(25,26)24-5-4-12-8-17-18(9-13(12)11-24)28-7-1-6-27-17/h2-3,8-10H,1,4-7,11H2
InChIKeyQYROZUPTOHFISB-UHFFFAOYSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.27
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-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4970349
7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647156
8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4897978
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
6-[(5,6-dichloro-3-pyridinyl)sulfonyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110616106

Frequently Asked Questions

What is the IUPAC name of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 4976241) is 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is QYROZUPTOHFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4S/c20-16-3-2-14(10-15(16)19(21,22)23)29(25,26)24-5-4-12-8-17-18(9-13(12)11-24)28-7-1-6-27-17/h2-3,8-10H,1,4-7,11H2.
What are the key properties of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 447.86 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 4976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).