[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine

C17H20N2O2S — CID 174860647

IUPAC[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
SMILESC[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C17H20N2O2S/c1-13-17-5-3-2-4-15(17)10-11-19(13)22(20,21)16-8-6-14(12-18)7-9-16/h2-9,13H,10-12,18H2,1H3/t13-/m0/s1
InChIKeyDRMHIHAKWFVFEE-ZDUSSCGKSA-N
MW316.43 g/mol
LogP2.45
Rot. Bonds3

About [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine

[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine (PubChem CID 174860647) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
PubChem CID174860647
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
SMILESC[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C17H20N2O2S/c1-13-17-5-3-2-4-15(17)10-11-19(13)22(20,21)16-8-6-14(12-18)7-9-16/h2-9,13H,10-12,18H2,1H3/t13-/m0/s1
InChIKeyDRMHIHAKWFVFEE-ZDUSSCGKSA-N
XLogP2.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
[4-(2-phenylaziridin-1-yl)sulfonylphenyl]methanamine
CID 152708985
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 69387751
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine?
The IUPAC name of [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine (CID 174860647) is [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine.
What is the SMILES notation for [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine?
The canonical SMILES for [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine is C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine?
The InChIKey is DRMHIHAKWFVFEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-17-5-3-2-4-15(17)10-11-19(13)22(20,21)16-8-6-14(12-18)7-9-16/h2-9,13H,10-12,18H2,1H3/t13-/m0/s1.
What are the key properties of [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine?
[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine has a molecular weight of 316.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine is sourced from PubChem (CID 174860647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).