N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C20H29NO5S — CID 98094851

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1OC
InChIInChI=1S/C20H29NO5S/c1-19(2)15-7-9-20(19,18(22)12-15)13-27(23,24)21-10-8-14-5-6-16(25-3)17(11-14)26-4/h5-6,11,15,21H,7-10,12-13H2,1-4H3/t15-,20+/m0/s1
InChIKeyHYTNQNTURSDSAB-MGPUTAFESA-N
MW395.52 g/mol
LogP2.56
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 98094851) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID98094851
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1OC
InChIInChI=1S/C20H29NO5S/c1-19(2)15-7-9-20(19,18(22)12-15)13-27(23,24)21-10-8-14-5-6-16(25-3)17(11-14)26-4/h5-6,11,15,21H,7-10,12-13H2,1-4H3/t15-,20+/m0/s1
InChIKeyHYTNQNTURSDSAB-MGPUTAFESA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730436
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]methanesulfonamide
CID 23314693
methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
CID 74973292
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 90635548
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
CID 61456383
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 164642997
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 100834473
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 98094851) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is COc1ccc(CCNS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is HYTNQNTURSDSAB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H29NO5S/c1-19(2)15-7-9-20(19,18(22)12-15)13-27(23,24)21-10-8-14-5-6-16(25-3)17(11-14)26-4/h5-6,11,15,21H,7-10,12-13H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 395.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 98094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).