(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C21H23ClN2O4S2 — CID 4554146

IUPAC(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4S2/c1-28-16-6-8-17(9-7-16)30(26,27)23-12-10-21(11-13-23)24(14-15-29-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3
InChIKeyMMOQHHAQQZZNKI-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.72
Rot. Bonds4

About (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 4554146) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
PubChem CID4554146
Molecular FormulaC21H23ClN2O4S2
Molecular Weight467.01 g/mol
Exact Mass466.08
IUPAC Name(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN2O4S2/c1-28-16-6-8-17(9-7-16)30(26,27)23-12-10-21(11-13-23)24(14-15-29-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3
InChIKeyMMOQHHAQQZZNKI-UHFFFAOYSA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
4-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773878
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
[8-(2,5-dichlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 3273614
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3929689
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254
[8-(4-tert-butylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
CID 3533037
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 4554146) is (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The InChIKey is MMOQHHAQQZZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S2/c1-28-16-6-8-17(9-7-16)30(26,27)23-12-10-21(11-13-23)24(14-15-29-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3.
What are the key properties of (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 467.01 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 4554146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).