(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C18H20FNO4S — CID 6975909

IUPAC(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C18H20FNO4S/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-20(12)25(21,22)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPRRIQFHTCZZYNI-LBPRGKRZSA-N
MW365.43 g/mol
LogP3.15
Rot. Bonds4

About (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 6975909) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID6975909
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C18H20FNO4S/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-20(12)25(21,22)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPRRIQFHTCZZYNI-LBPRGKRZSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374
(4R)-5-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 41187095
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
CID 40844482

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 6975909) is (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PRRIQFHTCZZYNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-20(12)25(21,22)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 365.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 6975909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).