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

C34H37NO4S — CID 71657892

IUPAC2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C34H37NO4S/c1-23(2)20-30-32(26-10-6-4-7-11-26)33(34(37)27-12-8-5-9-13-27)28(21-31(36)25-16-17-25)22-35(30)40(38,39)29-18-14-24(3)15-19-29/h4-15,18-19,23,25,28,30H,16-17,20-22H2,1-3H3/t28-,30-/m0/s1
InChIKeyZAFCTMZPOAAMPG-JDXGNMNLSA-N
MW555.74 g/mol
LogP6.74
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-cyclopropylethanone

2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (PubChem CID 71657892) has the molecular formula C34H37NO4S and a molecular weight of 555.74 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-cyclopropylethanone.

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-cyclopropylethanone
PubChem CID71657892
Molecular FormulaC34H37NO4S
Molecular Weight555.74 g/mol
Exact Mass555.24
IUPAC Name2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C34H37NO4S/c1-23(2)20-30-32(26-10-6-4-7-11-26)33(34(37)27-12-8-5-9-13-27)28(21-31(36)25-16-17-25)22-35(30)40(38,39)29-18-14-24(3)15-19-29/h4-15,18-19,23,25,28,30H,16-17,20-22H2,1-3H3/t28-,30-/m0/s1
InChIKeyZAFCTMZPOAAMPG-JDXGNMNLSA-N
XLogP6.74
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.74
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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4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
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Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2R,3S)-
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[3-(4-Methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
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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-cyclopropylethanone?
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-cyclopropylethanone (CID 71657892) is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.
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-cyclopropylethanone?
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-cyclopropylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)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-cyclopropylethanone?
The InChIKey is ZAFCTMZPOAAMPG-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H37NO4S/c1-23(2)20-30-32(26-10-6-4-7-11-26)33(34(37)27-12-8-5-9-13-27)28(21-31(36)25-16-17-25)22-35(30)40(38,39)29-18-14-24(3)15-19-29/h4-15,18-19,23,25,28,30H,16-17,20-22H2,1-3H3/t28-,30-/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-cyclopropylethanone?
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone has a molecular weight of 555.74 g/mol, XLogP of 6.74, 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-cyclopropylethanone is sourced from PubChem (CID 71657892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).