(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol

C15H20ClNO4S — CID 143448069

IUPAC(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol
SMILESO=S(=O)(C[C@@H](O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H20ClNO4S/c16-13-4-3-11-5-6-17(9-12(11)8-13)22(19,20)10-14(18)15-2-1-7-21-15/h3-4,8,14-15,18H,1-2,5-7,9-10H2/t14-,15-/m1/s1
InChIKeySDOTXZGTGWVFKJ-HUUCEWRRSA-N
MW345.85 g/mol
LogP1.57
Rot. Bonds4

About (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol

(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol (PubChem CID 143448069) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol
PubChem CID143448069
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol
SMILESO=S(=O)(C[C@@H](O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H20ClNO4S/c16-13-4-3-11-5-6-17(9-12(11)8-13)22(19,20)10-14(18)15-2-1-7-21-15/h3-4,8,14-15,18H,1-2,5-7,9-10H2/t14-,15-/m1/s1
InChIKeySDOTXZGTGWVFKJ-HUUCEWRRSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol?
The IUPAC name of (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol (CID 143448069) is (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol.
What is the SMILES notation for (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol?
The canonical SMILES for (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol is O=S(=O)(C[C@@H](O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol?
The InChIKey is SDOTXZGTGWVFKJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c16-13-4-3-11-5-6-17(9-12(11)8-13)22(19,20)10-14(18)15-2-1-7-21-15/h3-4,8,14-15,18H,1-2,5-7,9-10H2/t14-,15-/m1/s1.
What are the key properties of (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol?
(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol has a molecular weight of 345.85 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol is sourced from PubChem (CID 143448069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).