[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone

C33H31NO3S — CID 71658153

IUPAC[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H31NO3S/c1-24-18-20-29(21-19-24)38(36,37)34-23-25(2)31(33(35)28-16-10-5-11-17-28)32(27-14-8-4-9-15-27)30(34)22-26-12-6-3-7-13-26/h3-21,25,30H,22-23H2,1-2H3/t25-,30-/m0/s1
InChIKeyWRPLMKLEOMJVTN-QCDSWUKFSA-N
MW521.68 g/mol
LogP6.58
Rot. Bonds7

About [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone

[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (PubChem CID 71658153) has the molecular formula C33H31NO3S and a molecular weight of 521.68 g/mol. Its IUPAC name is [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
PubChem CID71658153
Molecular FormulaC33H31NO3S
Molecular Weight521.68 g/mol
Exact Mass521.20
IUPAC Name[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C33H31NO3S/c1-24-18-20-29(21-19-24)38(36,37)34-23-25(2)31(33(35)28-16-10-5-11-17-28)32(27-14-8-4-9-15-27)30(34)22-26-12-6-3-7-13-26/h3-21,25,30H,22-23H2,1-2H3/t25-,30-/m0/s1
InChIKeyWRPLMKLEOMJVTN-QCDSWUKFSA-N
XLogP6.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (CID 71658153) is [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The InChIKey is WRPLMKLEOMJVTN-QCDSWUKFSA-N. The full InChI is InChI=1S/C33H31NO3S/c1-24-18-20-29(21-19-24)38(36,37)34-23-25(2)31(33(35)28-16-10-5-11-17-28)32(27-14-8-4-9-15-27)30(34)22-26-12-6-3-7-13-26/h3-21,25,30H,22-23H2,1-2H3/t25-,30-/m0/s1.
What are the key properties of [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone has a molecular weight of 521.68 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is sourced from PubChem (CID 71658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).