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

C27H27N3O3S2 — CID 66770346

IUPAC4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C27H27N3O3S2/c1-19-14-20(2)16-23(15-19)34-25-9-8-22(18-28)17-26(25)35(32,33)30-12-10-29(11-13-30)27(31)24-7-5-4-6-21(24)3/h4-9,14-17H,10-13H2,1-3H3
InChIKeyPFZWFQWGKKTOOL-UHFFFAOYSA-N
MW505.67 g/mol
LogP4.78
Rot. Bonds5

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

4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 66770346) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID66770346
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Name4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C27H27N3O3S2/c1-19-14-20(2)16-23(15-19)34-25-9-8-22(18-28)17-26(25)35(32,33)30-12-10-29(11-13-30)27(31)24-7-5-4-6-21(24)3/h4-9,14-17H,10-13H2,1-3H3
InChIKeyPFZWFQWGKKTOOL-UHFFFAOYSA-N
XLogP4.78
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 66770346) is 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)cc(Sc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PFZWFQWGKKTOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-19-14-20(2)16-23(15-19)34-25-9-8-22(18-28)17-26(25)35(32,33)30-12-10-29(11-13-30)27(31)24-7-5-4-6-21(24)3/h4-9,14-17H,10-13H2,1-3H3.
What are the key properties of 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 505.67 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 66770346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).