N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide

C27H26N2O3S2 — CID 91087822

IUPACN-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide
SMILESCCC(c1cc(-c2cccc(C(=O)Nc3ccc(SC)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H26N2O3S2/c1-4-25(34(3,31)32)21-16-19-9-6-14-28-26(19)24(17-21)18-7-5-8-20(15-18)27(30)29-22-10-12-23(33-2)13-11-22/h5-17,25H,4H2,1-3H3,(H,29,30)
InChIKeySCWZWSQFQPKUAZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.37
Rot. Bonds7

About N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide

N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide (PubChem CID 91087822) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide
PubChem CID91087822
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC NameN-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide
SMILESCCC(c1cc(-c2cccc(C(=O)Nc3ccc(SC)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H26N2O3S2/c1-4-25(34(3,31)32)21-16-19-9-6-14-28-26(19)24(17-21)18-7-5-8-20(15-18)27(30)29-22-10-12-23(33-2)13-11-22/h5-17,25H,4H2,1-3H3,(H,29,30)
InChIKeySCWZWSQFQPKUAZ-UHFFFAOYSA-N
XLogP6.37
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide (CID 91087822) is N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide is CCC(c1cc(-c2cccc(C(=O)Nc3ccc(SC)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide?
The InChIKey is SCWZWSQFQPKUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-4-25(34(3,31)32)21-16-19-9-6-14-28-26(19)24(17-21)18-7-5-8-20(15-18)27(30)29-22-10-12-23(33-2)13-11-22/h5-17,25H,4H2,1-3H3,(H,29,30).
What are the key properties of N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide?
N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide has a molecular weight of 490.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]benzamide is sourced from PubChem (CID 91087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).