2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C18H21NO3S — CID 110289267

IUPAC2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C18H21NO3S/c1-14-18-12-17(22-2)9-8-16(18)10-11-19(14)23(20,21)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyFVZYMHFTHCZYHX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.14
Rot. Bonds4

About 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110289267) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110289267
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C18H21NO3S/c1-14-18-12-17(22-2)9-8-16(18)10-11-19(14)23(20,21)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyFVZYMHFTHCZYHX-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
CID 139513403
6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110633742
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110357531
N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110307975
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 110289267) is 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)C(C)N(S(=O)(=O)Cc1ccccc1)CC2.
What is the InChIKey of 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FVZYMHFTHCZYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-18-12-17(22-2)9-8-16(18)10-11-19(14)23(20,21)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 331.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110289267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).