1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline

C13H18ClNO3S — CID 54877239

IUPAC1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1cccc2c1N(S(=O)(=O)CCCCl)CCC2
InChIInChI=1S/C13H18ClNO3S/c1-18-12-7-2-5-11-6-3-9-15(13(11)12)19(16,17)10-4-8-14/h2,5,7H,3-4,6,8-10H2,1H3
InChIKeyLTNWPVQQKKVDSM-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.41
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline

1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline (PubChem CID 54877239) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline
PubChem CID54877239
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1cccc2c1N(S(=O)(=O)CCCCl)CCC2
InChIInChI=1S/C13H18ClNO3S/c1-18-12-7-2-5-11-6-3-9-15(13(11)12)19(16,17)10-4-8-14/h2,5,7H,3-4,6,8-10H2,1H3
InChIKeyLTNWPVQQKKVDSM-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
CID 116815081
2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
CID 61457991
1-(3-bromo-4-methoxyphenyl)sulfonyl-8-methoxy-3,4-dihydro-2H-quinoline
CID 38750679
1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
CID 83084250
3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-ol
CID 110907937
2-bromo-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 63681436
1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950342
4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110663213
8-ethyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 127336057
1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
CID 28704649
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
(3,4-dimethoxyphenyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17234056

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline (CID 54877239) is 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline is COc1cccc2c1N(S(=O)(=O)CCCCl)CCC2.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline?
The InChIKey is LTNWPVQQKKVDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-12-7-2-5-11-6-3-9-15(13(11)12)19(16,17)10-4-8-14/h2,5,7H,3-4,6,8-10H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline?
1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline has a molecular weight of 303.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-8-methoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 54877239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).