2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline

C20H24N2O2S — CID 124709196

IUPAC2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-16-6-8-20(9-7-16)25(23,24)22-13-11-19(15-22)21-12-10-17-4-2-3-5-18(17)14-21/h2-9,19H,10-15H2,1H3/t19-/m0/s1
InChIKeyJQSGXHBISYYLFS-IBGZPJMESA-N
MW356.49 g/mol
LogP2.82
Rot. Bonds3

About 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline

2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 124709196) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID124709196
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-16-6-8-20(9-7-16)25(23,24)22-13-11-19(15-22)21-12-10-17-4-2-3-5-18(17)14-21/h2-9,19H,10-15H2,1H3/t19-/m0/s1
InChIKeyJQSGXHBISYYLFS-IBGZPJMESA-N
XLogP2.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674
2-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 18399942
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153688
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153678
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 124709196) is 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is JQSGXHBISYYLFS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16-6-8-20(9-7-16)25(23,24)22-13-11-19(15-22)21-12-10-17-4-2-3-5-18(17)14-21/h2-9,19H,10-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 356.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 124709196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).