(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H23NO2S — CID 10499089

IUPAC(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc([S@](=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C22H23NO2S/c1-15-7-11-19(12-8-15)26(25)20-17-9-10-18(13-17)22(20,21(23)24)14-16-5-3-2-4-6-16/h2-12,17-18,20H,13-14H2,1H3,(H2,23,24)/t17-,18+,20-,22+,26+/m1/s1
InChIKeyIQQGWORISSQTCY-XVTZQTEKSA-N
MW365.50 g/mol
LogP3.39
Rot. Bonds5

About (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 10499089) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID10499089
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc([S@](=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C22H23NO2S/c1-15-7-11-19(12-8-15)26(25)20-17-9-10-18(13-17)22(20,21(23)24)14-16-5-3-2-4-6-16/h2-12,17-18,20H,13-14H2,1H3,(H2,23,24)/t17-,18+,20-,22+,26+/m1/s1
InChIKeyIQQGWORISSQTCY-XVTZQTEKSA-N
XLogP3.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 10499089) is (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1ccc([S@](=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IQQGWORISSQTCY-XVTZQTEKSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-15-7-11-19(12-8-15)26(25)20-17-9-10-18(13-17)22(20,21(23)24)14-16-5-3-2-4-6-16/h2-12,17-18,20H,13-14H2,1H3,(H2,23,24)/t17-,18+,20-,22+,26+/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 10499089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).