N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide

C16H23NO3S — CID 98607130

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H23NO3S/c1-11(14-10-12-7-8-13(14)9-12)17-21(18,19)16-6-4-3-5-15(16)20-2/h3-6,11-14,17H,7-10H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyPBRUFIHULMVMHI-ZOBORPQBSA-N
MW309.43 g/mol
LogP2.80
Rot. Bonds5

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 98607130) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
PubChem CID98607130
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H23NO3S/c1-11(14-10-12-7-8-13(14)9-12)17-21(18,19)16-6-4-3-5-15(16)20-2/h3-6,11-14,17H,7-10H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyPBRUFIHULMVMHI-ZOBORPQBSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444
(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 42906533
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 19681517
4-amino-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98148800
4-amino-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98055018
N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2,5-dimethoxyphenyl]-2-methylbenzamide
CID 167339860
N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide
CID 167339979
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
5-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-fluorobenzenesulfonamide
CID 43255512
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376413

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide (CID 98607130) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is PBRUFIHULMVMHI-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(14-10-12-7-8-13(14)9-12)17-21(18,19)16-6-4-3-5-15(16)20-2/h3-6,11-14,17H,7-10H2,1-2H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 98607130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).