6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline

C18H21NO3S — CID 51135938

IUPAC6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-9-10-18-16(14-15)6-5-11-19(18)23(20,21)13-12-22-17-7-3-2-4-8-17/h2-4,7-10,14H,5-6,11-13H2,1H3
InChIKeyPYWTWKDHJXQHHB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.16
Rot. Bonds5

About 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline

6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline (PubChem CID 51135938) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline
PubChem CID51135938
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-9-10-18-16(14-15)6-5-11-19(18)23(20,21)13-12-22-17-7-3-2-4-8-17/h2-4,7-10,14H,5-6,11-13H2,1H3
InChIKeyPYWTWKDHJXQHHB-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline (CID 51135938) is 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline is Cc1ccc2c(c1)CCCN2S(=O)(=O)CCOc1ccccc1.
What is the InChIKey of 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline?
The InChIKey is PYWTWKDHJXQHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-15-9-10-18-16(14-15)6-5-11-19(18)23(20,21)13-12-22-17-7-3-2-4-8-17/h2-4,7-10,14H,5-6,11-13H2,1H3.
What are the key properties of 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline?
6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline has a molecular weight of 331.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-phenoxyethylsulfonyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 51135938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).