2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C19H21Cl2NO4S — CID 27197013

IUPAC2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C19H21Cl2NO4S/c1-25-17-9-13-5-6-22(12-14(13)10-18(17)26-2)7-8-27(23,24)19-11-15(20)3-4-16(19)21/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyYSAYNBVAGLQFSJ-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 27197013) has the molecular formula C19H21Cl2NO4S and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID27197013
Molecular FormulaC19H21Cl2NO4S
Molecular Weight430.35 g/mol
Exact Mass429.06
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C19H21Cl2NO4S/c1-25-17-9-13-5-6-22(12-14(13)10-18(17)26-2)7-8-27(23,24)19-11-15(20)3-4-16(19)21/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyYSAYNBVAGLQFSJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,5-dichlorophenyl)sulfonylethyl]-3,4-dihydro-1H-isoquinoline
CID 8896966
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
2-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279846
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(3-methoxyphenyl)piperazine
CID 38124942
2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 87008728
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
CID 26509484
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 78898556
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 27197013) is 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)CC2.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is YSAYNBVAGLQFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4S/c1-25-17-9-13-5-6-22(12-14(13)10-18(17)26-2)7-8-27(23,24)19-11-15(20)3-4-16(19)21/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 430.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 27197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).