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

C13H22BrNO3S — CID 129463362

IUPAC1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)C[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C13H22BrNO3S/c1-8(2)15-19(17,18)7-13(4)9-5-6-12(13,3)11(16)10(9)14/h8-10,15H,5-7H2,1-4H3/t9-,10-,12-,13+/m0/s1
InChIKeyLHRRJWWOLCXNLP-XRRVDJEJSA-N
MW352.29 g/mol
LogP2.08
Rot. Bonds4

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

1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 129463362) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
PubChem CID129463362
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC Name1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)C[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C13H22BrNO3S/c1-8(2)15-19(17,18)7-13(4)9-5-6-12(13,3)11(16)10(9)14/h8-10,15H,5-7H2,1-4H3/t9-,10-,12-,13+/m0/s1
InChIKeyLHRRJWWOLCXNLP-XRRVDJEJSA-N
XLogP2.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)-N-propan-2-ylmethanesulfonamide
CID 3267122
1-[(1R,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 98443063
[(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-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
CID 2314569
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,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-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide (CID 129463362) is 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide is CC(C)NS(=O)(=O)C[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)[C@H]2Br.
What is the InChIKey of 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is LHRRJWWOLCXNLP-XRRVDJEJSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c1-8(2)15-19(17,18)7-13(4)9-5-6-12(13,3)11(16)10(9)14/h8-10,15H,5-7H2,1-4H3/t9-,10-,12-,13+/m0/s1.
What are the key properties of 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide?
1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 352.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 129463362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).