4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C22H28N4O5S2 — CID 3976469

IUPAC4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc2)n1
InChIInChI=1S/C22H28N4O5S2/c1-14-11-15(2)24-20(23-14)26-33(30,31)18-7-5-17(6-8-18)25-32(28,29)13-22-10-9-16(12-19(22)27)21(22,3)4/h5-8,11,16,25H,9-10,12-13H2,1-4H3,(H,23,24,26)
InChIKeyGKGRADICQAGTLZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.03
Rot. Bonds7

About 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 3976469) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID3976469
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc2)n1
InChIInChI=1S/C22H28N4O5S2/c1-14-11-15(2)24-20(23-14)26-33(30,31)18-7-5-17(6-8-18)25-32(28,29)13-22-10-9-16(12-19(22)27)21(22,3)4/h5-8,11,16,25H,9-10,12-13H2,1-4H3,(H,23,24,26)
InChIKeyGKGRADICQAGTLZ-UHFFFAOYSA-N
XLogP3.03
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 3976469) is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc2)n1.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GKGRADICQAGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-14-11-15(2)24-20(23-14)26-33(30,31)18-7-5-17(6-8-18)25-32(28,29)13-22-10-9-16(12-19(22)27)21(22,3)4/h5-8,11,16,25H,9-10,12-13H2,1-4H3,(H,23,24,26).
What are the key properties of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 492.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 3976469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).