7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

C14H20N2O2S — CID 174890509

IUPAC7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)N1CCC(c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-7-5-13(10-16)12-3-2-11-4-6-15-9-14(11)8-12/h2-3,8,13,15H,4-7,9-10H2,1H3
InChIKeyCMLFZVZSZIDQMX-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.08
Rot. Bonds2

About 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 174890509) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID174890509
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)N1CCC(c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-7-5-13(10-16)12-3-2-11-4-6-15-9-14(11)8-12/h2-3,8,13,15H,4-7,9-10H2,1H3
InChIKeyCMLFZVZSZIDQMX-UHFFFAOYSA-N
XLogP1.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-sulfonamide
CID 63902333
7-(3-methoxycyclobutyl)-1,2,3,4-tetrahydroisoquinoline
CID 139461246
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine
CID 90421780
7-(1-methylpyrrolidin-3-yl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076497
1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine;4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine
CID 157220930
1,2,3,4-tetrahydroisoquinoline-7-sulfonyl fluoride;hydrochloride
CID 23336525
7-(1-methylpiperidin-4-yl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076511
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
1-methylsulfonyl-3-(3-propan-2-ylphenyl)piperidine
CID 91106019
[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid
CID 70827711
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-sulfonamide
CID 63900725

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 174890509) is 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)N1CCC(c2ccc3c(c2)CNCC3)C1.
What is the InChIKey of 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CMLFZVZSZIDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19(17,18)16-7-5-13(10-16)12-3-2-11-4-6-15-9-14(11)8-12/h2-3,8,13,15H,4-7,9-10H2,1H3.
What are the key properties of 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 280.39 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylsulfonylpyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 174890509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).