(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C21H25NO4S — CID 7692745

IUPAC(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1
InChIInChI=1S/C21H25NO4S/c1-14-5-6-15(2)21(11-14)27(23,24)22-8-7-17-12-19-20(13-18(17)16(22)3)26-10-4-9-25-19/h5-6,11-13,16H,4,7-10H2,1-3H3/t16-/m0/s1
InChIKeyQVYYJTSQUPAIOH-INIZCTEOSA-N
MW387.50 g/mol
LogP3.77
Rot. Bonds2

About (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 7692745) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID7692745
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1
InChIInChI=1S/C21H25NO4S/c1-14-5-6-15(2)21(11-14)27(23,24)22-8-7-17-12-19-20(13-18(17)16(22)3)26-10-4-9-25-19/h5-6,11-13,16H,4,7-10H2,1-3H3/t16-/m0/s1
InChIKeyQVYYJTSQUPAIOH-INIZCTEOSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline with MolForge

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Related Compounds

(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7680833
(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679257
(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679680
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307385
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211

Frequently Asked Questions

What is the IUPAC name of (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 7692745) is (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is Cc1ccc(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1.
What is the InChIKey of (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is QVYYJTSQUPAIOH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14-5-6-15(2)21(11-14)27(23,24)22-8-7-17-12-19-20(13-18(17)16(22)3)26-10-4-9-25-19/h5-6,11-13,16H,4,7-10H2,1-3H3/t16-/m0/s1.
What are the key properties of (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 387.50 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 7692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).