(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

C21H17Cl2NO5S — CID 66935188

IUPAC(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C=C1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-10,12H,11H2,1-2H3/t12-,21?/m0/s1
InChIKeyRBAVSZFMOBXCAN-SXWUCCAISA-N
MW466.34 g/mol
LogP3.62
Rot. Bonds4

About (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66935188) has the molecular formula C21H17Cl2NO5S and a molecular weight of 466.34 g/mol. Its IUPAC name is (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Name(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66935188
Molecular FormulaC21H17Cl2NO5S
Molecular Weight466.34 g/mol
Exact Mass465.02
IUPAC Name(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C=C1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-10,12H,11H2,1-2H3/t12-,21?/m0/s1
InChIKeyRBAVSZFMOBXCAN-SXWUCCAISA-N
XLogP3.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66934746
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66935223
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
(6E)-6-[(5-chloro-2-methoxyphenyl)methylidene]-4-methyl-3,7-dioxo-1,4-diazepane-1-carboxylic acid
CID 67959147
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
(5Z)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177854
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 72718927
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66935188) is (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is COc1ccc(Cl)cc1C=C1CN2C(=O)[C@H](C)C2(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is RBAVSZFMOBXCAN-SXWUCCAISA-N. The full InChI is InChI=1S/C21H17Cl2NO5S/c1-12-20(26)24-11-14(9-13-10-16(23)5-8-18(13)29-2)19(25)21(12,24)30(27,28)17-6-3-15(22)4-7-17/h3-10,12H,11H2,1-2H3/t12-,21?/m0/s1.
What are the key properties of (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?
(6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 466.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).