4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile

C13H13Cl2N3O2S — CID 166385128

IUPAC4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C2CCN1C2
InChIInChI=1S/C13H13Cl2N3O2S/c14-9-3-10(15)5-13(4-9)21(19,20)18-8-12(6-16)17-2-1-11(18)7-17/h3-5,11-12H,1-2,7-8H2
InChIKeyJMWOQPRZXNJPKN-UHFFFAOYSA-N
MW346.24 g/mol
LogP1.96
Rot. Bonds2

About 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile

4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile (PubChem CID 166385128) has the molecular formula C13H13Cl2N3O2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile
PubChem CID166385128
Molecular FormulaC13H13Cl2N3O2S
Molecular Weight346.24 g/mol
Exact Mass345.01
IUPAC Name4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C2CCN1C2
InChIInChI=1S/C13H13Cl2N3O2S/c14-9-3-10(15)5-13(4-9)21(19,20)18-8-12(6-16)17-2-1-11(18)7-17/h3-5,11-12H,1-2,7-8H2
InChIKeyJMWOQPRZXNJPKN-UHFFFAOYSA-N
XLogP1.96
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070785
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124573759
(1S,2R,5S,6S)-3-(3,5-dichlorophenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
CID 124744245
(3R,4S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411225
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372743
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070612
(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbaldehyde
CID 54149407

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile (CID 166385128) is 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile is N#CC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C2CCN1C2.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile?
The InChIKey is JMWOQPRZXNJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S/c14-9-3-10(15)5-13(4-9)21(19,20)18-8-12(6-16)17-2-1-11(18)7-17/h3-5,11-12H,1-2,7-8H2.
What are the key properties of 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile?
4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile has a molecular weight of 346.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfonyl-1,4-diazabicyclo[3.2.1]octane-2-carbonitrile is sourced from PubChem (CID 166385128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).