2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

C12H14ClNO3S — CID 82022988

IUPAC2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCCC(=O)N1CCc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C12H14ClNO3S/c1-2-12(15)14-6-5-9-3-4-11(18(13,16)17)7-10(9)8-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyITXDKGCIVBJOGF-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.91
Rot. Bonds2

About 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (PubChem CID 82022988) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.

Molecular Properties

Compound Name2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
PubChem CID82022988
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCCC(=O)N1CCc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C12H14ClNO3S/c1-2-12(15)14-6-5-9-3-4-11(18(13,16)17)7-10(9)8-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyITXDKGCIVBJOGF-UHFFFAOYSA-N
XLogP1.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
2-ethyl-1,3-dihydroisoindole-5-sulfonyl chloride
CID 84802969
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16943007
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (CID 82022988) is 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.
What is the SMILES notation for 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The canonical SMILES for 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is CCC(=O)N1CCc2ccc(S(=O)(=O)Cl)cc2C1.
What is the InChIKey of 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The InChIKey is ITXDKGCIVBJOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-12(15)14-6-5-9-3-4-11(18(13,16)17)7-10(9)8-14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride has a molecular weight of 287.77 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is sourced from PubChem (CID 82022988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).