4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C29H29N3O3S — CID 163869415

IUPAC4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(/C=C/c2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C29H29N3O3S/c1-21-16-22(2)18-24(17-21)8-10-26-11-9-25(20-30)19-28(26)36(34,35)32-14-12-31(13-15-32)29(33)27-7-5-4-6-23(27)3/h4-11,16-19H,12-15H2,1-3H3/b10-8+
InChIKeyPJMDXNIGNKGNGP-CSKARUKUSA-N
MW499.64 g/mol
LogP4.80
Rot. Bonds5

About 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 163869415) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID163869415
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(/C=C/c2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C29H29N3O3S/c1-21-16-22(2)18-24(17-21)8-10-26-11-9-25(20-30)19-28(26)36(34,35)32-14-12-31(13-15-32)29(33)27-7-5-4-6-23(27)3/h4-11,16-19H,12-15H2,1-3H3/b10-8+
InChIKeyPJMDXNIGNKGNGP-CSKARUKUSA-N
XLogP4.80
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile 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-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 66770346
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 163869415) is 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)cc(/C=C/c2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PJMDXNIGNKGNGP-CSKARUKUSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-21-16-22(2)18-24(17-21)8-10-26-11-9-25(20-30)19-28(26)36(34,35)32-14-12-31(13-15-32)29(33)27-7-5-4-6-23(27)3/h4-11,16-19H,12-15H2,1-3H3/b10-8+.
What are the key properties of 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 499.64 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 163869415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).