1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline

C14H20ClNO2S — CID 116815081

IUPAC1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc2c1N(S(=O)(=O)CCCCCl)CCC2
InChIInChI=1S/C14H20ClNO2S/c1-12-6-4-7-13-8-5-10-16(14(12)13)19(17,18)11-3-2-9-15/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyQBLGBAPSYZNLCM-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.10
Rot. Bonds5

About 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline

1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline (PubChem CID 116815081) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
PubChem CID116815081
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc2c1N(S(=O)(=O)CCCCCl)CCC2
InChIInChI=1S/C14H20ClNO2S/c1-12-6-4-7-13-8-5-10-16(14(12)13)19(17,18)11-3-2-9-15/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyQBLGBAPSYZNLCM-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline (CID 116815081) is 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline is Cc1cccc2c1N(S(=O)(=O)CCCCCl)CCC2.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is QBLGBAPSYZNLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-12-6-4-7-13-8-5-10-16(14(12)13)19(17,18)11-3-2-9-15/h4,6-7H,2-3,5,8-11H2,1H3.
What are the key properties of 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 301.84 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 116815081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).