7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one

C22H30N2O3S — CID 58145429

IUPAC7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one
SMILESCc1ccccc1-c1cnc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cn1
InChIInChI=1S/C22H30N2O3S/c1-17-10-7-8-12-20(17)21-16-23-18(15-24-21)14-19(25)11-6-5-9-13-28(26,27)22(2,3)4/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3
InChIKeyKACNZAUXFJPPDT-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.34
Rot. Bonds9

About 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one

7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one (PubChem CID 58145429) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one
PubChem CID58145429
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one
SMILESCc1ccccc1-c1cnc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cn1
InChIInChI=1S/C22H30N2O3S/c1-17-10-7-8-12-20(17)21-16-23-18(15-24-21)14-19(25)11-6-5-9-13-28(26,27)22(2,3)4/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3
InChIKeyKACNZAUXFJPPDT-UHFFFAOYSA-N
XLogP4.34
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one (CID 58145429) is 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one is Cc1ccccc1-c1cnc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cn1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one?
The InChIKey is KACNZAUXFJPPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17-10-7-8-12-20(17)21-16-23-18(15-24-21)14-19(25)11-6-5-9-13-28(26,27)22(2,3)4/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3.
What are the key properties of 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one?
7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one has a molecular weight of 402.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one is sourced from PubChem (CID 58145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).