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'}

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Related Compounds

4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
CID 26451934
4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 66770346
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 56959404
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
CID 56959402
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 142764882
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one
CID 89020248
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581

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).