(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C19H24N2O2S — CID 97102375

IUPAC(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-3-20(2)24(22,23)21-14-13-17-11-7-8-12-18(17)19(21)15-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3/t19-/m0/s1
InChIKeyBGTMLKXJAXHUCX-IBGZPJMESA-N
MW344.48 g/mol
LogP3.03
Rot. Bonds5

About (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 97102375) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID97102375
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-3-20(2)24(22,23)21-14-13-17-11-7-8-12-18(17)19(21)15-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3/t19-/m0/s1
InChIKeyBGTMLKXJAXHUCX-IBGZPJMESA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
N-benzyl-2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 22742744
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
CID 90792425
1-benzyl-2-methyl-1,3-dihydroisoindole
CID 10585192
1-(2-fluorophenyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110288949

Frequently Asked Questions

What is the IUPAC name of (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 97102375) is (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CCN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1.
What is the InChIKey of (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is BGTMLKXJAXHUCX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-3-20(2)24(22,23)21-14-13-17-11-7-8-12-18(17)19(21)15-16-9-5-4-6-10-16/h4-12,19H,3,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 344.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 97102375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).