8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C20H20ClN3O3S — CID 53029773

IUPAC8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)NC2=O)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-14-2-4-15(5-3-14)18-19(25)23-20(22-18)10-12-24(13-11-20)28(26,27)17-8-6-16(21)7-9-17/h2-9H,10-13H2,1H3,(H,23,25)
InChIKeyDVFUABSJXKMRBH-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.75
Rot. Bonds3

About 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029773) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029773
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)NC2=O)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-14-2-4-15(5-3-14)18-19(25)23-20(22-18)10-12-24(13-11-20)28(26,27)17-8-6-16(21)7-9-17/h2-9H,10-13H2,1H3,(H,23,25)
InChIKeyDVFUABSJXKMRBH-UHFFFAOYSA-N
XLogP2.75
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029737
8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029731
8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53088051
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029837
3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029822
8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029742
3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029834
3-(4-chlorophenyl)-8-oxa-1,4-diazaspiro[4.5]dec-3-en-2-one;ethane
CID 143728929
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029512
8-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22425008

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029773) is 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)NC2=O)cc1.
What is the InChIKey of 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DVFUABSJXKMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-2-4-15(5-3-14)18-19(25)23-20(22-18)10-12-24(13-11-20)28(26,27)17-8-6-16(21)7-9-17/h2-9H,10-13H2,1H3,(H,23,25).
What are the key properties of 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 417.92 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).