8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane

C20H27ClN2O4S — CID 169143945

IUPAC8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(Cl)c1
InChIInChI=1S/C20H27ClN2O4S/c1-15-2-3-18(17(21)8-15)28(24,25)23-6-4-20(5-7-23)9-16(10-27-20)22-11-19(12-22)13-26-14-19/h2-3,8,16H,4-7,9-14H2,1H3
InChIKeyBNEWCPDPRNREGK-UHFFFAOYSA-N
MW426.97 g/mol
LogP2.29
Rot. Bonds3

About 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane

8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 169143945) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID169143945
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(Cl)c1
InChIInChI=1S/C20H27ClN2O4S/c1-15-2-3-18(17(21)8-15)28(24,25)23-6-4-20(5-7-23)9-16(10-27-20)22-11-19(12-22)13-26-14-19/h2-3,8,16H,4-7,9-14H2,1H3
InChIKeyBNEWCPDPRNREGK-UHFFFAOYSA-N
XLogP2.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane with MolForge

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Related Compounds

8-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169143978
8-(4-fluorophenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169144154
4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile
CID 169144219
1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
CID 170120143
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
1-(2-chloro-4-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779997
1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
CID 146136512
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 51339666

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane (CID 169143945) is 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is BNEWCPDPRNREGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-15-2-3-18(17(21)8-15)28(24,25)23-6-4-20(5-7-23)9-16(10-27-20)22-11-19(12-22)13-26-14-19/h2-3,8,16H,4-7,9-14H2,1H3.
What are the key properties of 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane?
8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 426.97 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-methylphenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 169143945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).