5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C21H22Cl2N2O5S — CID 44526231

IUPAC5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OCC(=O)NC3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-15-3-5-16(6-4-15)31(27,28)25-10-8-21(9-11-25)20(24-19(26)13-30-21)14-2-7-17(22)18(23)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,24,26)
InChIKeyZWDQXIJVLZLDBC-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.41
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 44526231) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID44526231
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OCC(=O)NC3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-15-3-5-16(6-4-15)31(27,28)25-10-8-21(9-11-25)20(24-19(26)13-30-21)14-2-7-17(22)18(23)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,24,26)
InChIKeyZWDQXIJVLZLDBC-UHFFFAOYSA-N
XLogP3.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorobenzyl)-2-(4-{[(2-phenylethyl)amino]sulfonyl}phenoxy)acetamide
CID 1210580
N-[2-(4-chlorophenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 16329336
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25163215
N-[(4-chlorophenyl)methyl]-2-[4-(3-phenylpropylsulfamoyl)phenoxy]acetamide
CID 122189457
N-[(4-chlorophenyl)methyl]-2-[4-[(4-chlorophenyl)methylsulfamoyl]phenoxy]acetamide
CID 122189458
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658174
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
CID 66702913
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
CID 66703493
N-[(1R)-1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861859
N-[1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862008
N-[(1S)-1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862061
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658168

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 44526231) is 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)OCC(=O)NC3c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZWDQXIJVLZLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-29-15-3-5-16(6-4-15)31(27,28)25-10-8-21(9-11-25)20(24-19(26)13-30-21)14-2-7-17(22)18(23)12-14/h2-7,12,20H,8-11,13H2,1H3,(H,24,26).
What are the key properties of 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 485.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 44526231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).