4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile

C24H29N3O2S2 — CID 163623713

IUPAC4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESC=CC(CC)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N3O2S2/c1-5-21(6-2)26-11-13-27(14-12-26)31(28,29)24-16-20(17-25)9-10-22(24)30-23-15-18(3)7-8-19(23)4/h5,7-10,15-16,21H,1,6,11-14H2,2-4H3
InChIKeyHQHWEGARXASBHQ-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.60
Rot. Bonds7

About 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile

4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 163623713) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID163623713
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESC=CC(CC)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N3O2S2/c1-5-21(6-2)26-11-13-27(14-12-26)31(28,29)24-16-20(17-25)9-10-22(24)30-23-15-18(3)7-8-19(23)4/h5,7-10,15-16,21H,1,6,11-14H2,2-4H3
InChIKeyHQHWEGARXASBHQ-UHFFFAOYSA-N
XLogP4.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile (CID 163623713) is 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile is C=CC(CC)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(C)ccc2C)CC1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is HQHWEGARXASBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-5-21(6-2)26-11-13-27(14-12-26)31(28,29)24-16-20(17-25)9-10-22(24)30-23-15-18(3)7-8-19(23)4/h5,7-10,15-16,21H,1,6,11-14H2,2-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 455.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 163623713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).