N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

C17H23NO2S — CID 11869161

IUPACN-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESC=C1[C@@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C17H23NO2S/c1-11-5-7-14(8-6-11)21(19,20)18-16-10-13-9-15(16)12(2)17(13,3)4/h5-8,13,15-16,18H,2,9-10H2,1,3-4H3/t13-,15-,16+/m0/s1
InChIKeyCTPRTHUOQXVXOZ-CWRNSKLLSA-N
MW305.44 g/mol
LogP3.26
Rot. Bonds3

About N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide

N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (PubChem CID 11869161) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
PubChem CID11869161
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
SMILESC=C1[C@@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C17H23NO2S/c1-11-5-7-14(8-6-11)21(19,20)18-16-10-13-9-15(16)12(2)17(13,3)4/h5-8,13,15-16,18H,2,9-10H2,1,3-4H3/t13-,15-,16+/m0/s1
InChIKeyCTPRTHUOQXVXOZ-CWRNSKLLSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1S,2R,4R)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 7057540
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]benzenesulfonamide
CID 164677819
(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90963303
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide (CID 11869161) is N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is C=C1[C@@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C.
What is the InChIKey of N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
The InChIKey is CTPRTHUOQXVXOZ-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-11-5-7-14(8-6-11)21(19,20)18-16-10-13-9-15(16)12(2)17(13,3)4/h5-8,13,15-16,18H,2,9-10H2,1,3-4H3/t13-,15-,16+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide?
N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11869161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).