2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

C21H23N3O3S2 — CID 4780374

IUPAC2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H23N3O3S2/c1-17-5-4-6-18(13-17)15-28-16-21(25)23-9-11-24(12-10-23)29(26,27)20-8-3-2-7-19(20)14-22/h2-8,13H,9-12,15-16H2,1H3
InChIKeyQMPRSJXCGHAMIG-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4780374) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4780374
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H23N3O3S2/c1-17-5-4-6-18(13-17)15-28-16-21(25)23-9-11-24(12-10-23)29(26,27)20-8-3-2-7-19(20)14-22/h2-8,13H,9-12,15-16H2,1H3
InChIKeyQMPRSJXCGHAMIG-UHFFFAOYSA-N
XLogP2.63
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 4780374) is 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1cccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QMPRSJXCGHAMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-17-5-4-6-18(13-17)15-28-16-21(25)23-9-11-24(12-10-23)29(26,27)20-8-3-2-7-19(20)14-22/h2-8,13H,9-12,15-16H2,1H3.
What are the key properties of 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 429.57 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4780374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).