8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C17H21ClN2O5S — CID 91911612

IUPAC8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)cc1Cl
InChIInChI=1S/C17H21ClN2O5S/c1-19-16(22)11-26(23,24)17(19)5-7-20(8-6-17)15(21)10-12-3-4-14(25-2)13(18)9-12/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyGOCDTGXAQQYNSB-UHFFFAOYSA-N
MW400.88 g/mol
LogP1.10
Rot. Bonds3

About 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911612) has the molecular formula C17H21ClN2O5S and a molecular weight of 400.88 g/mol. Its IUPAC name is 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911612
Molecular FormulaC17H21ClN2O5S
Molecular Weight400.88 g/mol
Exact Mass400.09
IUPAC Name8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)cc1Cl
InChIInChI=1S/C17H21ClN2O5S/c1-19-16(22)11-26(23,24)17(19)5-7-20(8-6-17)15(21)10-12-3-4-14(25-2)13(18)9-12/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyGOCDTGXAQQYNSB-UHFFFAOYSA-N
XLogP1.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1'-[2-(3-chloro-4-methoxyphenyl)acetyl]-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177058
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone
CID 91925027
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911614
N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823518
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
8-(3-azidopropanoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072777
8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911633

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911612) is 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is COc1ccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)cc1Cl.
What is the InChIKey of 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is GOCDTGXAQQYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5S/c1-19-16(22)11-26(23,24)17(19)5-7-20(8-6-17)15(21)10-12-3-4-14(25-2)13(18)9-12/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 400.88 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).