3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one

C18H17Cl2N3O5S — CID 175967644

IUPAC3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
SMILES[H]/N=c1\oc(C)nn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c1-9-22-23(18(21)28-9)8-11-14(29(2,26)27)7-6-10(16(11)20)17(25)15-12(19)4-3-5-13(15)24/h6-7,21H,3-5,8H2,1-2H3/b21-18-
InChIKeyBUNHXTXPKLQTJL-UZYVYHOESA-N
MW458.32 g/mol
LogP2.80
Rot. Bonds5

About 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one

3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one (PubChem CID 175967644) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
PubChem CID175967644
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
SMILES[H]/N=c1\oc(C)nn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c1-9-22-23(18(21)28-9)8-11-14(29(2,26)27)7-6-10(16(11)20)17(25)15-12(19)4-3-5-13(15)24/h6-7,21H,3-5,8H2,1-2H3/b21-18-
InChIKeyBUNHXTXPKLQTJL-UZYVYHOESA-N
XLogP2.80
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
CID 142271784
[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone
CID 141075836
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
CID 142105853
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
CID 134381175
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357253
3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
CID 130204965
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357236

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one (CID 175967644) is 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one is [H]/N=c1\oc(C)nn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl.
What is the InChIKey of 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one?
The InChIKey is BUNHXTXPKLQTJL-UZYVYHOESA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-9-22-23(18(21)28-9)8-11-14(29(2,26)27)7-6-10(16(11)20)17(25)15-12(19)4-3-5-13(15)24/h6-7,21H,3-5,8H2,1-2H3/b21-18-.
What are the key properties of 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one?
3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one has a molecular weight of 458.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 175967644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).