2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

C18H26N2O3S2 — CID 3540254

IUPAC2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C(C)C)cc1
InChIInChI=1S/C18H26N2O3S2/c1-14(2)17(21)20-12-13-24-18(20)8-10-19(11-9-18)25(22,23)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyRRDCCWUUAOAPFJ-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.71
Rot. Bonds3

About 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (PubChem CID 3540254) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
PubChem CID3540254
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C(C)C)cc1
InChIInChI=1S/C18H26N2O3S2/c1-14(2)17(21)20-12-13-24-18(20)8-10-19(11-9-18)25(22,23)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyRRDCCWUUAOAPFJ-UHFFFAOYSA-N
XLogP2.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3981006
[8-(4-chlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3959670
N-(2,4-dimethylphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774063
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
CID 3533037
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (CID 3540254) is 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The InChIKey is RRDCCWUUAOAPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-14(2)17(21)20-12-13-24-18(20)8-10-19(11-9-18)25(22,23)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one has a molecular weight of 382.55 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is sourced from PubChem (CID 3540254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).