(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H25NO3S — CID 129432686

IUPAC(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H25NO3S/c1-12-4-7-15(8-5-12)18(13(2)24(3,22)23)20-19(21)17-11-14-6-9-16(17)10-14/h4-9,13-14,16-18H,10-11H2,1-3H3,(H,20,21)/t13-,14-,16-,17+,18+/m0/s1
InChIKeyGWFALHXWJICDFU-GCDKYVQMSA-N
MW347.48 g/mol
LogP2.80
Rot. Bonds5

About (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 129432686) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID129432686
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H25NO3S/c1-12-4-7-15(8-5-12)18(13(2)24(3,22)23)20-19(21)17-11-14-6-9-16(17)10-14/h4-9,13-14,16-18H,10-11H2,1-3H3,(H,20,21)/t13-,14-,16-,17+,18+/m0/s1
InChIKeyGWFALHXWJICDFU-GCDKYVQMSA-N
XLogP2.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114390058
(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98346460
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71985312
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 160907312
N-(1-thiophen-2-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68595590
N-(2,5-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42905929
N-[cyano-(4-fluorophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136523218
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 43104112
2,5-dimethyl-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]furan-3-carboxamide
CID 125140638
(1R,2R,4S)-N-[(R)-furan-2-yl(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98536736
2,5-dimethyl-N-[(1S,2R)-1-(4-methylphenyl)-2-methylsulfonylpropyl]furan-3-carboxamide
CID 125140637

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 129432686) is (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1ccc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](C)S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GWFALHXWJICDFU-GCDKYVQMSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-12-4-7-15(8-5-12)18(13(2)24(3,22)23)20-19(21)17-11-14-6-9-16(17)10-14/h4-9,13-14,16-18H,10-11H2,1-3H3,(H,20,21)/t13-,14-,16-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 347.48 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 (1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 129432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).