2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C25H27N3O3S2 — CID 11591125

IUPAC2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1C(Cc2ccccc2)NC2(CCN(S(=O)(=O)c3cccs3)CC2)N1Cc1ccccc1
InChIInChI=1S/C25H27N3O3S2/c29-24-22(18-20-8-3-1-4-9-20)26-25(28(24)19-21-10-5-2-6-11-21)13-15-27(16-14-25)33(30,31)23-12-7-17-32-23/h1-12,17,22,26H,13-16,18-19H2
InChIKeyLUVUPNOKGDCFFD-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.47
Rot. Bonds6

About 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 11591125) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID11591125
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1C(Cc2ccccc2)NC2(CCN(S(=O)(=O)c3cccs3)CC2)N1Cc1ccccc1
InChIInChI=1S/C25H27N3O3S2/c29-24-22(18-20-8-3-1-4-9-20)26-25(28(24)19-21-10-5-2-6-11-21)13-15-27(16-14-25)33(30,31)23-12-7-17-32-23/h1-12,17,22,26H,13-16,18-19H2
InChIKeyLUVUPNOKGDCFFD-UHFFFAOYSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid
CID 68889046
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 11634056
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
3,5-dibenzyl-2,2-dimethylimidazolidin-4-one
CID 69255258
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 11591125) is 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is O=C1C(Cc2ccccc2)NC2(CCN(S(=O)(=O)c3cccs3)CC2)N1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LUVUPNOKGDCFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c29-24-22(18-20-8-3-1-4-9-20)26-25(28(24)19-21-10-5-2-6-11-21)13-15-27(16-14-25)33(30,31)23-12-7-17-32-23/h1-12,17,22,26H,13-16,18-19H2.
What are the key properties of 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 481.64 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 11591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).