3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride

C12H16ClNO2S — CID 99110095

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCN1CCc2ccccc2C1
InChIInChI=1S/C12H16ClNO2S/c13-17(15,16)9-3-7-14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2
InChIKeyNAOFOMVFDXALRU-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.00
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride

3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride (PubChem CID 99110095) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
PubChem CID99110095
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCN1CCc2ccccc2C1
InChIInChI=1S/C12H16ClNO2S/c13-17(15,16)9-3-7-14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2
InChIKeyNAOFOMVFDXALRU-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite
CID 174785243
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
CID 3340858
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride (CID 99110095) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride?
The InChIKey is NAOFOMVFDXALRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-17(15,16)9-3-7-14-8-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride?
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride has a molecular weight of 273.78 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride is sourced from PubChem (CID 99110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).