2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone

C35H39NO4S — CID 71658016

IUPAC2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C35H39NO4S/c1-24(2)21-31-33(27-11-6-4-7-12-27)34(35(38)28-13-8-5-9-14-28)29(22-32(37)26-15-10-16-26)23-36(31)41(39,40)30-19-17-25(3)18-20-30/h4-9,11-14,17-20,24,26,29,31H,10,15-16,21-23H2,1-3H3/t29-,31-/m0/s1
InChIKeyVYQSTUPUHDRPOU-SMCANUKXSA-N
MW569.77 g/mol
LogP7.13
Rot. Bonds10

About 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone

2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone (PubChem CID 71658016) has the molecular formula C35H39NO4S and a molecular weight of 569.77 g/mol. Its IUPAC name is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone.

Molecular Properties

Compound Name2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
PubChem CID71658016
Molecular FormulaC35H39NO4S
Molecular Weight569.77 g/mol
Exact Mass569.26
IUPAC Name2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C35H39NO4S/c1-24(2)21-31-33(27-11-6-4-7-12-27)34(35(38)28-13-8-5-9-14-28)29(22-32(37)26-15-10-16-26)23-36(31)41(39,40)30-19-17-25(3)18-20-30/h4-9,11-14,17-20,24,26,29,31H,10,15-16,21-23H2,1-3H3/t29-,31-/m0/s1
InChIKeyVYQSTUPUHDRPOU-SMCANUKXSA-N
XLogP7.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
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Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2R,3S)-
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[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
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[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
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[1-(4-Methylbenzene-1-sulfonyl)piperidin-4-yl](phenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone?
The IUPAC name of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone (CID 71658016) is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone.
What is the SMILES notation for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone?
The canonical SMILES for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CC(C)C)cc1.
What is the InChIKey of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone?
The InChIKey is VYQSTUPUHDRPOU-SMCANUKXSA-N. The full InChI is InChI=1S/C35H39NO4S/c1-24(2)21-31-33(27-11-6-4-7-12-27)34(35(38)28-13-8-5-9-14-28)29(22-32(37)26-15-10-16-26)23-36(31)41(39,40)30-19-17-25(3)18-20-30/h4-9,11-14,17-20,24,26,29,31H,10,15-16,21-23H2,1-3H3/t29-,31-/m0/s1.
What are the key properties of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone?
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone has a molecular weight of 569.77 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone is sourced from PubChem (CID 71658016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).