1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline

C22H22N2O3S — CID 118714855

IUPAC1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline
SMILESCOc1cccc(S(=O)(=O)N2CCCc3cc(Cc4ccncc4)ccc32)c1
InChIInChI=1S/C22H22N2O3S/c1-27-20-5-2-6-21(16-20)28(25,26)24-13-3-4-19-15-18(7-8-22(19)24)14-17-9-11-23-12-10-17/h2,5-12,15-16H,3-4,13-14H2,1H3
InChIKeyLSUKHEIKWMOOSK-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.82
Rot. Bonds5

About 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline

1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline (PubChem CID 118714855) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline
PubChem CID118714855
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline
SMILESCOc1cccc(S(=O)(=O)N2CCCc3cc(Cc4ccncc4)ccc32)c1
InChIInChI=1S/C22H22N2O3S/c1-27-20-5-2-6-21(16-20)28(25,26)24-13-3-4-19-15-18(7-8-22(19)24)14-17-9-11-23-12-10-17/h2,5-12,15-16H,3-4,13-14H2,1H3
InChIKeyLSUKHEIKWMOOSK-UHFFFAOYSA-N
XLogP3.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline (CID 118714855) is 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline is COc1cccc(S(=O)(=O)N2CCCc3cc(Cc4ccncc4)ccc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline?
The InChIKey is LSUKHEIKWMOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-27-20-5-2-6-21(16-20)28(25,26)24-13-3-4-19-15-18(7-8-22(19)24)14-17-9-11-23-12-10-17/h2,5-12,15-16H,3-4,13-14H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline?
1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline has a molecular weight of 394.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).