2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone

C35H32N2O5S2 — CID 139188298

IUPAC2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H32N2O5S2/c1-25-15-19-30(20-16-25)43(39,40)36-24-29(23-34(38)28-10-4-3-5-11-28)37(44(41,42)31-21-17-26(2)18-22-31)35(36)33-14-8-12-27-9-6-7-13-32(27)33/h3-22,29,35H,23-24H2,1-2H3/t29-,35+/m1/s1
InChIKeyFGTJPRMCYNJMGI-UYHPJTEGSA-N
MW624.78 g/mol
LogP6.49
Rot. Bonds8

About 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone

2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone (PubChem CID 139188298) has the molecular formula C35H32N2O5S2 and a molecular weight of 624.78 g/mol. Its IUPAC name is 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone
PubChem CID139188298
Molecular FormulaC35H32N2O5S2
Molecular Weight624.78 g/mol
Exact Mass624.18
IUPAC Name2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H32N2O5S2/c1-25-15-19-30(20-16-25)43(39,40)36-24-29(23-34(38)28-10-4-3-5-11-28)37(44(41,42)31-21-17-26(2)18-22-31)35(36)33-14-8-12-27-9-6-7-13-32(27)33/h3-22,29,35H,23-24H2,1-2H3/t29-,35+/m1/s1
InChIKeyFGTJPRMCYNJMGI-UYHPJTEGSA-N
XLogP6.49
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(6S)-1-(4-methylphenyl)sulfonyl-6-naphthalen-2-yl-3,6-dihydro-2H-pyridin-5-yl]-phenylmethanone
CID 139051733
[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
CID 139092716
[1-(4-Methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
CID 139194085
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936054
(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 11512249
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 162108487
1-[4-[4-(Naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9337940
[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrol-3-yl]-phenylmethanone
CID 25135490
[(2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-naphthalen-1-ylmethanone
CID 25135630
2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide
CID 46852630
1-[2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone
CID 71508018
[(3R,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,3,3a,6,7,7a-hexahydroindol-3-yl]-naphthalen-1-ylmethanone
CID 101895636

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone (CID 139188298) is 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone?
The InChIKey is FGTJPRMCYNJMGI-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H32N2O5S2/c1-25-15-19-30(20-16-25)43(39,40)36-24-29(23-34(38)28-10-4-3-5-11-28)37(44(41,42)31-21-17-26(2)18-22-31)35(36)33-14-8-12-27-9-6-7-13-32(27)33/h3-22,29,35H,23-24H2,1-2H3/t29-,35+/m1/s1.
What are the key properties of 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone?
2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone has a molecular weight of 624.78 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone is sourced from PubChem (CID 139188298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).