2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline

C15H21ClN2O2S — CID 131928265

IUPAC2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCCCCC1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H21ClN2O2S/c16-15-7-5-6-13-12-18(11-8-14(13)15)21(19,20)17-9-3-1-2-4-10-17/h5-7H,1-4,8-12H2
InChIKeyOFFJKEQERPRRFY-UHFFFAOYSA-N
MW328.86 g/mol
LogP2.82
Rot. Bonds2

About 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline

2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline (PubChem CID 131928265) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.86 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
PubChem CID131928265
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.86 g/mol
Exact Mass328.10
IUPAC Name2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCCCCC1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H21ClN2O2S/c16-15-7-5-6-13-12-18(11-8-14(13)15)21(19,20)17-9-3-1-2-4-10-17/h5-7H,1-4,8-12H2
InChIKeyOFFJKEQERPRRFY-UHFFFAOYSA-N
XLogP2.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139490785
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
5-(azepan-1-ylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 30289320
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 128958622
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120990503
1,3-dihydroisoindol-2-yl-(6-piperidin-1-ylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;formic acid
CID 171325819
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline (CID 131928265) is 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline is O=S(=O)(N1CCCCCC1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The InChIKey is OFFJKEQERPRRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-15-7-5-6-13-12-18(11-8-14(13)15)21(19,20)17-9-3-1-2-4-10-17/h5-7H,1-4,8-12H2.
What are the key properties of 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline has a molecular weight of 328.86 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 131928265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).