methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate

C27H27NO4S — CID 18379571

IUPACmethyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO4S/c1-32-27(29)26(20-21-8-4-2-5-9-21)33(30,31)28-18-16-25(17-19-28)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-16,26H,17-20H2,1H3
InChIKeyYMGODLYOTLKYKC-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.56
Rot. Bonds7

About methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate

methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate (PubChem CID 18379571) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate
PubChem CID18379571
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Namemethyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO4S/c1-32-27(29)26(20-21-8-4-2-5-9-21)33(30,31)28-18-16-25(17-19-28)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-16,26H,17-20H2,1H3
InChIKeyYMGODLYOTLKYKC-UHFFFAOYSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid
CID 21334176
2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid
CID 141009839
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 35327621
N,N-dimethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 35327619
2-(2-methoxyethylamino)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 78912525
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
ethane;methyl 2-amino-3-[4-(1-methylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propanoate
CID 143467045
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
4-(4-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 92580442
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate?
The IUPAC name of methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate (CID 18379571) is methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate is COC(=O)C(Cc1ccccc1)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate?
The InChIKey is YMGODLYOTLKYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-32-27(29)26(20-21-8-4-2-5-9-21)33(30,31)28-18-16-25(17-19-28)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-16,26H,17-20H2,1H3.
What are the key properties of methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate?
methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate has a molecular weight of 461.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanoate is sourced from PubChem (CID 18379571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).