4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide

C21H22N2O6S3 — CID 40844482

IUPAC4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H22N2O6S3/c1-28-18-12-14-9-10-23(21(20-4-3-11-30-20)17(14)13-19(18)29-2)32(26,27)16-7-5-15(6-8-16)31(22,24)25/h3-8,11-13,21H,9-10H2,1-2H3,(H2,22,24,25)/t21-/m0/s1
InChIKeyLTEKSOJBSGOUEW-NRFANRHFSA-N
MW494.62 g/mol
LogP2.75
Rot. Bonds6

About 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide

4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide (PubChem CID 40844482) has the molecular formula C21H22N2O6S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
PubChem CID40844482
Molecular FormulaC21H22N2O6S3
Molecular Weight494.62 g/mol
Exact Mass494.06
IUPAC Name4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H22N2O6S3/c1-28-18-12-14-9-10-23(21(20-4-3-11-30-20)17(14)13-19(18)29-2)32(26,27)16-7-5-15(6-8-16)31(22,24)25/h3-8,11-13,21H,9-10H2,1-2H3,(H2,22,24,25)/t21-/m0/s1
InChIKeyLTEKSOJBSGOUEW-NRFANRHFSA-N
XLogP2.75
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 56807771
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331780
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
5-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
6-methoxy-2-methyl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-7-ol
CID 23919112
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
1-thiophen-2-yl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 5263889

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide?
The IUPAC name of 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide (CID 40844482) is 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)CC2.
What is the InChIKey of 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide?
The InChIKey is LTEKSOJBSGOUEW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O6S3/c1-28-18-12-14-9-10-23(21(20-4-3-11-30-20)17(14)13-19(18)29-2)32(26,27)16-7-5-15(6-8-16)31(22,24)25/h3-8,11-13,21H,9-10H2,1-2H3,(H2,22,24,25)/t21-/m0/s1.
What are the key properties of 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide?
4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide is sourced from PubChem (CID 40844482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).