6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H26N4O4S — CID 69290780

IUPAC6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)30-19-7-6-17(31(4,28)29)13-18(19)21(27)26-11-9-25(10-12-26)20-8-5-16(14-23)15-24-20/h5-8,13,15H,9-12H2,1-4H3
InChIKeyRJWJADQQPSQMSW-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.50
Rot. Bonds4

About 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 69290780) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID69290780
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)30-19-7-6-17(31(4,28)29)13-18(19)21(27)26-11-9-25(10-12-26)20-8-5-16(14-23)15-24-20/h5-8,13,15H,9-12H2,1-4H3
InChIKeyRJWJADQQPSQMSW-UHFFFAOYSA-N
XLogP2.50
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
4-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 110645062
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645070
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
CID 69292805
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 69290780) is 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is RJWJADQQPSQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-22(2,3)30-19-7-6-17(31(4,28)29)13-18(19)21(27)26-11-9-25(10-12-26)20-8-5-16(14-23)15-24-20/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 69290780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).