1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C17H18ClNO3S — CID 110357531

IUPAC1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(c1cccc(Cl)c1)N(S(C)(=O)=O)CC2
InChIInChI=1S/C17H18ClNO3S/c1-22-15-7-6-12-8-9-19(23(2,20)21)17(16(12)11-15)13-4-3-5-14(18)10-13/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeySEKWVDXYBLESON-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110357531) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID110357531
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(c1cccc(Cl)c1)N(S(C)(=O)=O)CC2
InChIInChI=1S/C17H18ClNO3S/c1-22-15-7-6-12-8-9-19(23(2,20)21)17(16(12)11-15)13-4-3-5-14(18)10-13/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeySEKWVDXYBLESON-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 57392352
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
(8aR,12aS,13aR)-2-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57131708
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
1-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628144
1-[1-[(3-chlorophenyl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine
CID 59547808
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
N-[(3-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110312286

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 110357531) is 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)C(c1cccc(Cl)c1)N(S(C)(=O)=O)CC2.
What is the InChIKey of 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SEKWVDXYBLESON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-22-15-7-6-12-8-9-19(23(2,20)21)17(16(12)11-15)13-4-3-5-14(18)10-13/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 351.86 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110357531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).