4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile

C20H20BrNO2S — CID 137401726

IUPAC4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile
SMILESC=C(CCCS(=O)(=O)c1ccc(Br)cc1)CCc1ccc(C#N)cc1
InChIInChI=1S/C20H20BrNO2S/c1-16(4-5-17-6-8-18(15-22)9-7-17)3-2-14-25(23,24)20-12-10-19(21)11-13-20/h6-13H,1-5,14H2
InChIKeyUQHMIRVAJJNFIJ-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.06
Rot. Bonds8

About 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile

4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile (PubChem CID 137401726) has the molecular formula C20H20BrNO2S and a molecular weight of 418.36 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile
PubChem CID137401726
Molecular FormulaC20H20BrNO2S
Molecular Weight418.36 g/mol
Exact Mass417.04
IUPAC Name4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile
SMILESC=C(CCCS(=O)(=O)c1ccc(Br)cc1)CCc1ccc(C#N)cc1
InChIInChI=1S/C20H20BrNO2S/c1-16(4-5-17-6-8-18(15-22)9-7-17)3-2-14-25(23,24)20-12-10-19(21)11-13-20/h6-13H,1-5,14H2
InChIKeyUQHMIRVAJJNFIJ-UHFFFAOYSA-N
XLogP5.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile 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

4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
CID 79497590
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 16582642
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
CID 174780528
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
4-bromo-N'-(4-cyanophenyl)sulfonylbenzohydrazide
CID 26951550
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-(4-bromophenyl)sulfonyl-N-[3-(methylamino)propyl]butanamide
CID 119432381
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
CID 175320678
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile?
The IUPAC name of 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile (CID 137401726) is 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile.
What is the SMILES notation for 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile?
The canonical SMILES for 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile is C=C(CCCS(=O)(=O)c1ccc(Br)cc1)CCc1ccc(C#N)cc1.
What is the InChIKey of 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile?
The InChIKey is UQHMIRVAJJNFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2S/c1-16(4-5-17-6-8-18(15-22)9-7-17)3-2-14-25(23,24)20-12-10-19(21)11-13-20/h6-13H,1-5,14H2.
What are the key properties of 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile?
4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile has a molecular weight of 418.36 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)sulfonyl-3-methylidenehexyl]benzonitrile is sourced from PubChem (CID 137401726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).