2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate

C16H25NO7S2 — CID 89376930

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C16H25NO7S2/c1-11(2)14(19)24-7-8-25(20,21)17-26(22,23)10-16-6-5-12(9-13(16)18)15(16,3)4/h12,17H,1,5-10H2,2-4H3
InChIKeyBKXFHZMSEPFNIZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP0.75
Rot. Bonds8

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate (PubChem CID 89376930) has the molecular formula C16H25NO7S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate
PubChem CID89376930
Molecular FormulaC16H25NO7S2
Molecular Weight407.51 g/mol
Exact Mass407.11
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C16H25NO7S2/c1-11(2)14(19)24-7-8-25(20,21)17-26(22,23)10-16-6-5-12(9-13(16)18)15(16,3)4/h12,17H,1,5-10H2,2-4H3
InChIKeyBKXFHZMSEPFNIZ-UHFFFAOYSA-N
XLogP0.75
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate
CID 175035441
methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
CID 74973292
(2R)-2-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-methylbutanamide
CID 100909941
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 51088742
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
N-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 142632514
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate (CID 89376930) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCS(=O)(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate?
The InChIKey is BKXFHZMSEPFNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S2/c1-11(2)14(19)24-7-8-25(20,21)17-26(22,23)10-16-6-5-12(9-13(16)18)15(16,3)4/h12,17H,1,5-10H2,2-4H3.
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate has a molecular weight of 407.51 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylsulfamoyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).