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

C12H20BrNO3S — CID 2314569

IUPAC1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@]1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C12H20BrNO3S/c1-11-6-5-8(9(13)10(11)15)12(11,2)7-18(16,17)14(3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1
InChIKeyGBOFQRYXBTXWSM-LUTQBAROSA-N
MW338.27 g/mol
LogP1.65
Rot. Bonds3

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

1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide (PubChem CID 2314569) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
PubChem CID2314569
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC Name1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@]1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C12H20BrNO3S/c1-11-6-5-8(9(13)10(11)15)12(11,2)7-18(16,17)14(3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1
InChIKeyGBOFQRYXBTXWSM-LUTQBAROSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
CID 7039648
1-[(1R,3S,4R,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
CID 129463352
[(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-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 129463362
1-(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)-N-propan-2-ylmethanesulfonamide
CID 3267122
(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
(1S,3R,4R,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124747408
(1R,3S,4S,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129374783

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide (CID 2314569) is 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@]1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br.
What is the InChIKey of 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is GBOFQRYXBTXWSM-LUTQBAROSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c1-11-6-5-8(9(13)10(11)15)12(11,2)7-18(16,17)14(3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide?
1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 338.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 2314569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).