6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C14H21NO2S — CID 58093793

IUPAC6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13-6-5-12-10-15(18(4,16)17)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBGRZNGYWIFRSJS-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds1

About 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 58093793) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID58093793
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13-6-5-12-10-15(18(4,16)17)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBGRZNGYWIFRSJS-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
CID 154880759
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 175981728
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
CID 82175792
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
CID 82175784
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 141217680
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 58093793) is 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CC(C)(C)c1ccc2c(c1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BGRZNGYWIFRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)13-6-5-12-10-15(18(4,16)17)8-7-11(12)9-13/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 267.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58093793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).