1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C14H23N3O2S — CID 114804954

IUPAC1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)N1CCc2ccccc2C1CN
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)16-20(18,19)17-9-8-11-6-4-5-7-12(11)13(17)10-15/h4-7,13,16H,8-10,15H2,1-3H3
InChIKeyUJFOWAKPOWURDG-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.18
Rot. Bonds3

About 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 114804954) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID114804954
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)N1CCc2ccccc2C1CN
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)16-20(18,19)17-9-8-11-6-4-5-7-12(11)13(17)10-15/h4-7,13,16H,8-10,15H2,1-3H3
InChIKeyUJFOWAKPOWURDG-UHFFFAOYSA-N
XLogP1.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
[2-(3-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 114223076
3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole
CID 97217878
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
N-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628085
1-[2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-2-one
CID 82898976
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
CID 174860647

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 114804954) is 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(C)(C)NS(=O)(=O)N1CCc2ccccc2C1CN.
What is the InChIKey of 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is UJFOWAKPOWURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-14(2,3)16-20(18,19)17-9-8-11-6-4-5-7-12(11)13(17)10-15/h4-7,13,16H,8-10,15H2,1-3H3.
What are the key properties of 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 297.42 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 114804954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).