N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide

C21H31NO2S — CID 171485845

IUPACN-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2CCCCC2)C2CC3CCC2C3)cc1
InChIInChI=1S/C21H31NO2S/c1-15-7-11-19(12-8-15)25(23,24)22-21(17-5-3-2-4-6-17)20-14-16-9-10-18(20)13-16/h7-8,11-12,16-18,20-22H,2-6,9-10,13-14H2,1H3
InChIKeyPGCCIJAOXCMNJI-UHFFFAOYSA-N
MW361.55 g/mol
LogP4.66
Rot. Bonds5

About N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide

N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 171485845) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide
PubChem CID171485845
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2CCCCC2)C2CC3CCC2C3)cc1
InChIInChI=1S/C21H31NO2S/c1-15-7-11-19(12-8-15)25(23,24)22-21(17-5-3-2-4-6-17)20-14-16-9-10-18(20)13-16/h7-8,11-12,16-18,20-22H,2-6,9-10,13-14H2,1H3
InChIKeyPGCCIJAOXCMNJI-UHFFFAOYSA-N
XLogP4.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 22108863
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61365937
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
N-[cyclohexyl-(4-methylphenyl)methyl]benzenesulfonamide
CID 11393771
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766

Frequently Asked Questions

What is the IUPAC name of N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide (CID 171485845) is N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C2CCCCC2)C2CC3CCC2C3)cc1.
What is the InChIKey of N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is PGCCIJAOXCMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-15-7-11-19(12-8-15)25(23,24)22-21(17-5-3-2-4-6-17)20-14-16-9-10-18(20)13-16/h7-8,11-12,16-18,20-22H,2-6,9-10,13-14H2,1H3.
What are the key properties of N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide?
N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 361.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bicyclo[2.2.1]heptanyl(cyclohexyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 171485845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).