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

C21H23N3O3S — CID 53029731

IUPAC8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc1
InChIInChI=1S/C21H23N3O3S/c1-2-16-8-10-18(11-9-16)28(26,27)24-14-12-21(13-15-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,23,25)
InChIKeyBGFFWMYKNAQOTP-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.35
Rot. Bonds4

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

8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029731) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029731
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc1
InChIInChI=1S/C21H23N3O3S/c1-2-16-8-10-18(11-9-16)28(26,27)24-14-12-21(13-15-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,23,25)
InChIKeyBGFFWMYKNAQOTP-UHFFFAOYSA-N
XLogP2.35
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029742
8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029737
8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53088051
8-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22425008
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029834
3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029822
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029837
1'-(benzenesulfonyl)spiro[1H-quinazoline-2,4'-piperidine]-4-amine
CID 10970331
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029731) is 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc1.
What is the InChIKey of 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is BGFFWMYKNAQOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-16-8-10-18(11-9-16)28(26,27)24-14-12-21(13-15-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,23,25).
What are the key properties of 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 397.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).