2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C15H22N2O3S — CID 51984543

IUPAC2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2C1
InChIInChI=1S/C15H22N2O3S/c1-11(18)17-8-7-12-5-6-14(9-13(12)10-17)21(19,20)16-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyAQVCSPHFSLACRJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.67
Rot. Bonds2

About 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 51984543) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID51984543
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2C1
InChIInChI=1S/C15H22N2O3S/c1-11(18)17-8-7-12-5-6-14(9-13(12)10-17)21(19,20)16-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyAQVCSPHFSLACRJ-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110618453
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 51984543) is 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)N1CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2C1.
What is the InChIKey of 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is AQVCSPHFSLACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(18)17-8-7-12-5-6-14(9-13(12)10-17)21(19,20)16-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3.
What are the key properties of 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 51984543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).