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

C16H23NO2S — CID 98371302

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H23NO2S/c1-11-3-7-15(8-4-11)20(18,19)17-12(2)16-10-13-5-6-14(16)9-13/h3-4,7-8,12-14,16-17H,5-6,9-10H2,1-2H3/t12-,13+,14+,16+/m1/s1
InChIKeyIERDQDVBXPVFNV-HOSILWTGSA-N
MW293.43 g/mol
LogP3.10
Rot. Bonds4

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

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 98371302) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID98371302
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H23NO2S/c1-11-3-7-15(8-4-11)20(18,19)17-12(2)16-10-13-5-6-14(16)9-13/h3-4,7-8,12-14,16-17H,5-6,9-10H2,1-2H3/t12-,13+,14+,16+/m1/s1
InChIKeyIERDQDVBXPVFNV-HOSILWTGSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-amino-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98148800
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 19681517
4-amino-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98055018
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 22108863
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 171485845
6-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pyridine-3-sulfonamide
CID 62148889
3-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-hydroxybenzenesulfonamide
CID 43100175
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide (CID 98371302) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is IERDQDVBXPVFNV-HOSILWTGSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-3-7-15(8-4-11)20(18,19)17-12(2)16-10-13-5-6-14(16)9-13/h3-4,7-8,12-14,16-17H,5-6,9-10H2,1-2H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 293.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98371302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).