(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H11Cl2NO3S — CID 122162113

IUPAC(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C12H11Cl2NO3S/c13-10-2-1-7(3-11(10)14)12(16)15-5-9-4-8(15)6-19(9,17)18/h1-3,8-9H,4-6H2
InChIKeyMWAVPFWQUJHEFR-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.00
Rot. Bonds1

About (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122162113) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122162113
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C12H11Cl2NO3S/c13-10-2-1-7(3-11(10)14)12(16)15-5-9-4-8(15)6-19(9,17)18/h1-3,8-9H,4-6H2
InChIKeyMWAVPFWQUJHEFR-UHFFFAOYSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

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Related Compounds

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone
CID 122273283
(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273176
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
CID 122245302
(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273408
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 122273397
(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160507
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(furan-2-yl)methanone
CID 122273237
(5-bromofuran-2-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273238
(5-cyclopropyl-1H-pyrazol-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245307
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122162113) is (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is MWAVPFWQUJHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c13-10-2-1-7(3-11(10)14)12(16)15-5-9-4-8(15)6-19(9,17)18/h1-3,8-9H,4-6H2.
What are the key properties of (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 320.20 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122162113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).