[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol

C17H19NO3S — CID 71286221

IUPAC[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2CO)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-15-5-3-2-4-14(15)10-16(18)12-19/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1
InChIKeyOKJFYCMJHFBPEE-INIZCTEOSA-N
MW317.41 g/mol
LogP2.10
Rot. Bonds3

About [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol

[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol (PubChem CID 71286221) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol
PubChem CID71286221
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2CO)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-15-5-3-2-4-14(15)10-16(18)12-19/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1
InChIKeyOKJFYCMJHFBPEE-INIZCTEOSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The IUPAC name of [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol (CID 71286221) is [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol.
What is the SMILES notation for [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The canonical SMILES for [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2CO)cc1.
What is the InChIKey of [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
The InChIKey is OKJFYCMJHFBPEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-15-5-3-2-4-14(15)10-16(18)12-19/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol?
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol has a molecular weight of 317.41 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol is sourced from PubChem (CID 71286221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).