3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline

C29H27NO3S — CID 58241478

IUPAC3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(CC1Cc2cc(Oc3ccccc3)ccc2N(Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H27NO3S/c31-34(32,28-14-8-3-9-15-28)22-24-18-25-19-27(33-26-12-6-2-7-13-26)16-17-29(25)30(21-24)20-23-10-4-1-5-11-23/h1-17,19,24H,18,20-22H2
InChIKeyIVKHXUKCRTUAMU-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.13
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline

3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline (PubChem CID 58241478) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline
PubChem CID58241478
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(CC1Cc2cc(Oc3ccccc3)ccc2N(Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H27NO3S/c31-34(32,28-14-8-3-9-15-28)22-24-18-25-19-27(33-26-12-6-2-7-13-26)16-17-29(25)30(21-24)20-23-10-4-1-5-11-23/h1-17,19,24H,18,20-22H2
InChIKeyIVKHXUKCRTUAMU-UHFFFAOYSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline (CID 58241478) is 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline is O=S(=O)(CC1Cc2cc(Oc3ccccc3)ccc2N(Cc2ccccc2)C1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline?
The InChIKey is IVKHXUKCRTUAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3S/c31-34(32,28-14-8-3-9-15-28)22-24-18-25-19-27(33-26-12-6-2-7-13-26)16-17-29(25)30(21-24)20-23-10-4-1-5-11-23/h1-17,19,24H,18,20-22H2.
What are the key properties of 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline?
3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline has a molecular weight of 469.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 58241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).