1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide

C14H24BrNO3S — CID 7039648

IUPAC1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
SMILESCCN(CC)S(=O)(=O)C[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C14H24BrNO3S/c1-5-16(6-2)20(18,19)9-14(4)10-7-8-13(14,3)12(17)11(10)15/h10-11H,5-9H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyGABZYPCVFFKYPB-RFHZTLPTSA-N
MW366.32 g/mol
LogP2.43
Rot. Bonds5

About 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide

1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide (PubChem CID 7039648) has the molecular formula C14H24BrNO3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
PubChem CID7039648
Molecular FormulaC14H24BrNO3S
Molecular Weight366.32 g/mol
Exact Mass365.07
IUPAC Name1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
SMILESCCN(CC)S(=O)(=O)C[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C14H24BrNO3S/c1-5-16(6-2)20(18,19)9-14(4)10-7-8-13(14,3)12(17)11(10)15/h10-11H,5-9H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyGABZYPCVFFKYPB-RFHZTLPTSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide with MolForge

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Related Compounds

1-[(1R,3S,4R,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
CID 129463352
1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
CID 2314569
[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 45358760
[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 155888025
azane;(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 3085982
1-[(1R,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 98443063
1-(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)-N-propan-2-ylmethanesulfonamide
CID 3267122
1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 129463362
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
(1R,3S,4S,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129374783
(1S,3R,4R,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124747408

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide?
The IUPAC name of 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide (CID 7039648) is 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide.
What is the SMILES notation for 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide?
The canonical SMILES for 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide is CCN(CC)S(=O)(=O)C[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2Br.
What is the InChIKey of 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide?
The InChIKey is GABZYPCVFFKYPB-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H24BrNO3S/c1-5-16(6-2)20(18,19)9-14(4)10-7-8-13(14,3)12(17)11(10)15/h10-11H,5-9H2,1-4H3/t10-,11-,13+,14+/m1/s1.
What are the key properties of 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide?
1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide has a molecular weight of 366.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide is sourced from PubChem (CID 7039648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).