2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline

C13H18N2O2S — CID 65419388

IUPAC2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C1CCNC1)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,13-5-7-14-9-13)15-8-6-11-3-1-2-4-12(11)10-15/h1-4,13-14H,5-10H2
InChIKeyPXTQDSPVDVGEPX-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.74
Rot. Bonds2

About 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline

2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 65419388) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID65419388
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C1CCNC1)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,13-5-7-14-9-13)15-8-6-11-3-1-2-4-12(11)10-15/h1-4,13-14H,5-10H2
InChIKeyPXTQDSPVDVGEPX-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 65419388) is 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(C1CCNC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PXTQDSPVDVGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,13-5-7-14-9-13)15-8-6-11-3-1-2-4-12(11)10-15/h1-4,13-14H,5-10H2.
What are the key properties of 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 266.37 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 65419388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).