8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C18H24N2O4S2 — CID 91909781

IUPAC8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C18H24N2O4S2/c21-17-13-25(22)18(20(17)12-15-6-7-15)8-10-19(11-9-18)26(23,24)14-16-4-2-1-3-5-16/h1-5,15H,6-14H2
InChIKeyOFGINTNPIOMYMA-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.31
Rot. Bonds5

About 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91909781) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91909781
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C18H24N2O4S2/c21-17-13-25(22)18(20(17)12-15-6-7-15)8-10-19(11-9-18)26(23,24)14-16-4-2-1-3-5-16/h1-5,15H,6-14H2
InChIKeyOFGINTNPIOMYMA-UHFFFAOYSA-N
XLogP1.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5243057
3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 6488979
1-[3-(Benzylsulfonyl)propanoyl]-3-methylpiperidine
CID 2975730
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036
4-(Cyclopropylmethyl)-8-[(2-fluorobenzyl)sulfonyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one 1-oxide
CID 91909783
2-(Benzylthio)-1-(4-(cyclopropylsulfonyl)piperazin-1-yl)ethanone
CID 49677129
1-(1-Phenylmethanesulfonylpiperidin-4-YL)pyrrolidin-2-one
CID 71782911
2-(Benzylthio)-1-(4-(methylsulfonyl)piperidin-1-yl)ethanone
CID 71805676
4-(Cyclopropylmethyl)-8-(phenylsulfonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91909779
4-Methyl-8-(4-phenylbutanoyl)-1lambda-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91920524
4-Methyl-8-[(2-methylphenyl)acetyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one 1,1-dioxide
CID 91923781

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91909781) is 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is O=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1CC1CC1.
What is the InChIKey of 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is OFGINTNPIOMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c21-17-13-25(22)18(20(17)12-15-6-7-15)8-10-19(11-9-18)26(23,24)14-16-4-2-1-3-5-16/h1-5,15H,6-14H2.
What are the key properties of 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 396.53 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfonyl-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91909781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).