6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

C29H33Cl2NO5S — CID 123719956

IUPAC6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCCC(CC)S(=O)(=O)CC(C1CC1)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2NO5S/c1-3-23(4-2)38(35,36)17-25(18-8-9-18)32-27(19-10-12-21(30)13-11-19)24(20-6-5-7-22(31)14-20)15-29(28(32)34)16-26(33)37-29/h5-7,10-14,18,23-25,27H,3-4,8-9,15-17H2,1-2H3
InChIKeyFQCVXXIIZIRUOX-UHFFFAOYSA-N
MW578.56 g/mol
LogP6.12
Rot. Bonds9

About 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (PubChem CID 123719956) has the molecular formula C29H33Cl2NO5S and a molecular weight of 578.56 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
PubChem CID123719956
Molecular FormulaC29H33Cl2NO5S
Molecular Weight578.56 g/mol
Exact Mass577.15
IUPAC Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCCC(CC)S(=O)(=O)CC(C1CC1)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2NO5S/c1-3-23(4-2)38(35,36)17-25(18-8-9-18)32-27(19-10-12-21(30)13-11-19)24(20-6-5-7-22(31)14-20)15-29(28(32)34)16-26(33)37-29/h5-7,10-14,18,23-25,27H,3-4,8-9,15-17H2,1-2H3
InChIKeyFQCVXXIIZIRUOX-UHFFFAOYSA-N
XLogP6.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123308724
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123758247
4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
CID 123186528
2-[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfamoyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573543
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-cyclopropylsulfonylethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 175119977
2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 174192914
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-ethyl-3-prop-2-enylpiperidin-2-one
CID 58573559
2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999820
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999048
N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide
CID 67999420
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-cyclobutylsulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 169323211
N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]propane-2-sulfonamide
CID 76834468

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (CID 123719956) is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The canonical SMILES for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is CCC(CC)S(=O)(=O)CC(C1CC1)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The InChIKey is FQCVXXIIZIRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2NO5S/c1-3-23(4-2)38(35,36)17-25(18-8-9-18)32-27(19-10-12-21(30)13-11-19)24(20-6-5-7-22(31)14-20)15-29(28(32)34)16-26(33)37-29/h5-7,10-14,18,23-25,27H,3-4,8-9,15-17H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione has a molecular weight of 578.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is sourced from PubChem (CID 123719956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).