[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone

C24H36N2O3S2 — CID 3533037

IUPAC[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H36N2O3S2/c1-23(2,3)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)26(17-18-30-24)22(27)19-7-5-4-6-8-19/h9-12,19H,4-8,13-18H2,1-3H3
InChIKeyICVGSAFHVALLLE-UHFFFAOYSA-N
MW464.70 g/mol
LogP4.62
Rot. Bonds3

About [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone

[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone (PubChem CID 3533037) has the molecular formula C24H36N2O3S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
PubChem CID3533037
Molecular FormulaC24H36N2O3S2
Molecular Weight464.70 g/mol
Exact Mass464.22
IUPAC Name[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H36N2O3S2/c1-23(2,3)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)26(17-18-30-24)22(27)19-7-5-4-6-8-19/h9-12,19H,4-8,13-18H2,1-3H3
InChIKeyICVGSAFHVALLLE-UHFFFAOYSA-N
XLogP4.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559574
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254
1-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3981006
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401603
8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 90510743
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 27527765
cyclopentyl-[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218160
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058

Frequently Asked Questions

What is the IUPAC name of [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone?
The IUPAC name of [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone (CID 3533037) is [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone.
What is the SMILES notation for [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone?
The canonical SMILES for [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCCC2)cc1.
What is the InChIKey of [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone?
The InChIKey is ICVGSAFHVALLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3S2/c1-23(2,3)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)26(17-18-30-24)22(27)19-7-5-4-6-8-19/h9-12,19H,4-8,13-18H2,1-3H3.
What are the key properties of [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone?
[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone has a molecular weight of 464.70 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone is sourced from PubChem (CID 3533037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).