8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline

C27H24N2O2S — CID 22565373

IUPAC8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc2cccnc12
InChIInChI=1S/C27H24N2O2S/c1-32(30,31)27(24-16-8-14-20-15-9-17-28-25(20)24)23-18-29(19-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-17,26H,18-19H2,1H3
InChIKeyWWJOSCJFSWSOSV-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.10
Rot. Bonds5

About 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline

8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline (PubChem CID 22565373) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline.

Molecular Properties

Compound Name8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline
PubChem CID22565373
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc2cccnc12
InChIInChI=1S/C27H24N2O2S/c1-32(30,31)27(24-16-8-14-20-15-9-17-28-25(20)24)23-18-29(19-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-17,26H,18-19H2,1H3
InChIKeyWWJOSCJFSWSOSV-UHFFFAOYSA-N
XLogP5.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

palladium;quinoline-8-carboxylic acid
CID 174945118
N-(1-phenylethyl)quinoline-8-carboxamide
CID 51180563
2-phenyl-1-quinolin-8-ylethanone
CID 10999362
2-methyl-2-pyrrolidin-1-yl-1-quinolin-8-ylpropan-1-one
CID 81220801
2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
CID 53270719
methyl (2R)-2-phenyl-2-(quinolin-8-ylsulfonylamino)acetate
CID 74225728
8-sulfosulfanylquinoline
CID 175491006
phenyl quinoline-8-carboxylate
CID 2227226
pyrimidin-2-yl(quinolin-8-yl)methanone
CID 81220703
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484
1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
CID 97000980
2-ethoxy-1-quinolin-8-ylpropan-1-one
CID 81220113

Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline?
The IUPAC name of 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline (CID 22565373) is 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline.
What is the SMILES notation for 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline?
The canonical SMILES for 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline is CS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc2cccnc12.
What is the InChIKey of 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline?
The InChIKey is WWJOSCJFSWSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-32(30,31)27(24-16-8-14-20-15-9-17-28-25(20)24)23-18-29(19-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-17,26H,18-19H2,1H3.
What are the key properties of 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline?
8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline has a molecular weight of 440.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline is sourced from PubChem (CID 22565373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).