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

C21H22Cl2N2O5S — CID 22584201

IUPAC(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-16-3-5-17(6-4-16)31(27,28)25-12-13-30-21(25)8-10-24(11-9-21)20(26)18-7-2-15(22)14-19(18)23/h2-7,14H,8-13H2,1H3
InChIKeyIZNCYOKMOUAKIE-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.66
Rot. Bonds4

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

(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 22584201) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID22584201
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-16-3-5-17(6-4-16)31(27,28)25-12-13-30-21(25)8-10-24(11-9-21)20(26)18-7-2-15(22)14-19(18)23/h2-7,14H,8-13H2,1H3
InChIKeyIZNCYOKMOUAKIE-UHFFFAOYSA-N
XLogP3.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 22584201) is (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1.
What is the InChIKey of (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is IZNCYOKMOUAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-29-16-3-5-17(6-4-16)31(27,28)25-12-13-30-21(25)8-10-24(11-9-21)20(26)18-7-2-15(22)14-19(18)23/h2-7,14H,8-13H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 485.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 22584201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).