2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C22H18Cl2N4O3S — CID 66815862

IUPAC2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2ccc(Cl)cc2Cl)=NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H18Cl2N4O3S/c23-15-6-7-16(17(24)13-15)20-26-21(29)22(27-20)8-11-28(12-9-22)32(30,31)18-5-1-3-14-4-2-10-25-19(14)18/h1-7,10,13H,8-9,11-12H2,(H,26,27,29)
InChIKeyXSRGAXWYQIXEDG-UHFFFAOYSA-N
MW489.38 g/mol
LogP3.64
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815862) has the molecular formula C22H18Cl2N4O3S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815862
Molecular FormulaC22H18Cl2N4O3S
Molecular Weight489.38 g/mol
Exact Mass488.05
IUPAC Name2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2ccc(Cl)cc2Cl)=NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H18Cl2N4O3S/c23-15-6-7-16(17(24)13-15)20-26-21(29)22(27-20)8-11-28(12-9-22)32(30,31)18-5-1-3-14-4-2-10-25-19(14)18/h1-7,10,13H,8-9,11-12H2,(H,26,27,29)
InChIKeyXSRGAXWYQIXEDG-UHFFFAOYSA-N
XLogP3.64
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
4-(4-chlorophenyl)-1-[(7-quinolin-8-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 69189284
4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 46198949
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715
(3-methyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 120777285
3-(3-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42761067
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
N-(4-chlorophenyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 20876129

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815862) is 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2ccc(Cl)cc2Cl)=NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2.
What is the InChIKey of 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XSRGAXWYQIXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S/c23-15-6-7-16(17(24)13-15)20-26-21(29)22(27-20)8-11-28(12-9-22)32(30,31)18-5-1-3-14-4-2-10-25-19(14)18/h1-7,10,13H,8-9,11-12H2,(H,26,27,29).
What are the key properties of 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 489.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-8-quinolin-8-ylsulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).