2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline

C22H26Cl2N2O3S — CID 59799721

IUPAC2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)C2
InChIInChI=1S/C22H26Cl2N2O3S/c1-29-20-4-2-18-15-25(9-8-17(18)12-20)14-16-6-10-26(11-7-16)30(27,28)22-13-19(23)3-5-21(22)24/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyNQIAALHHYFCKFJ-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.46
Rot. Bonds5

About 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline

2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 59799721) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID59799721
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)C2
InChIInChI=1S/C22H26Cl2N2O3S/c1-29-20-4-2-18-15-25(9-8-17(18)12-20)14-16-6-10-26(11-7-16)30(27,28)22-13-19(23)3-5-21(22)24/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyNQIAALHHYFCKFJ-UHFFFAOYSA-N
XLogP4.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 51356162
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
1-(2,5-dichlorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 27228877
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 6734604
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176
1-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178550
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 27197013
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 25310532

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline (CID 59799721) is 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(CC1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)C2.
What is the InChIKey of 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is NQIAALHHYFCKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c1-29-20-4-2-18-15-25(9-8-17(18)12-20)14-16-6-10-26(11-7-16)30(27,28)22-13-19(23)3-5-21(22)24/h2-5,12-13,16H,6-11,14-15H2,1H3.
What are the key properties of 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 469.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).