(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol

C19H19F2NO3S — CID 156859384

IUPAC(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H]2CCCc3cnccc32)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C19H19F2NO3S/c1-26(24,25)16-6-5-14(15-9-19(20,21)18(23)17(15)16)13-4-2-3-11-10-22-8-7-12(11)13/h5-8,10,13,18,23H,2-4,9H2,1H3/t13-,18+/m1/s1
InChIKeyQRQWNMBWALUJLX-ACJLOTCBSA-N
MW379.43 g/mol
LogP3.18
Rot. Bonds2

About (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol (PubChem CID 156859384) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol
PubChem CID156859384
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H]2CCCc3cnccc32)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C19H19F2NO3S/c1-26(24,25)16-6-5-14(15-9-19(20,21)18(23)17(15)16)13-4-2-3-11-10-22-8-7-12(11)13/h5-8,10,13,18,23H,2-4,9H2,1H3/t13-,18+/m1/s1
InChIKeyQRQWNMBWALUJLX-ACJLOTCBSA-N
XLogP3.18
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol (CID 156859384) is (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol is CS(=O)(=O)c1ccc([C@@H]2CCCc3cnccc32)c2c1[C@H](O)C(F)(F)C2.
What is the InChIKey of (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol?
The InChIKey is QRQWNMBWALUJLX-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-26(24,25)16-6-5-14(15-9-19(20,21)18(23)17(15)16)13-4-2-3-11-10-22-8-7-12(11)13/h5-8,10,13,18,23H,2-4,9H2,1H3/t13-,18+/m1/s1.
What are the key properties of (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol has a molecular weight of 379.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-7-methylsulfonyl-4-[(5S)-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-dihydroinden-1-ol is sourced from PubChem (CID 156859384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).