5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine

C34H41NO2S — CID 71483484

IUPAC5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C=C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C34H41NO2S/c1-25-10-20-31(21-11-25)38(36,37)35-22-8-9-26(24-35)23-32(27-12-16-29(17-13-27)33(2,3)4)28-14-18-30(19-15-28)34(5,6)7/h9-21,23H,8,22,24H2,1-7H3
InChIKeyVARROOFKLAVIJI-UHFFFAOYSA-N
MW527.77 g/mol
LogP8.04
Rot. Bonds5

About 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine

5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 71483484) has the molecular formula C34H41NO2S and a molecular weight of 527.77 g/mol. Its IUPAC name is 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID71483484
Molecular FormulaC34H41NO2S
Molecular Weight527.77 g/mol
Exact Mass527.29
IUPAC Name5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C=C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C34H41NO2S/c1-25-10-20-31(21-11-25)38(36,37)35-22-8-9-26(24-35)23-32(27-12-16-29(17-13-27)33(2,3)4)28-14-18-30(19-15-28)34(5,6)7/h9-21,23H,8,22,24H2,1-7H3
InChIKeyVARROOFKLAVIJI-UHFFFAOYSA-N
XLogP8.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylprop-1-enyl]-3,6-dihydro-2H-pyridine
CID 71483486
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine
CID 71483639
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (CID 71483484) is 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is Cc1ccc(S(=O)(=O)N2CCC=C(C=C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is VARROOFKLAVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2S/c1-25-10-20-31(21-11-25)38(36,37)35-22-8-9-26(24-35)23-32(27-12-16-29(17-13-27)33(2,3)4)28-14-18-30(19-15-28)34(5,6)7/h9-21,23H,8,22,24H2,1-7H3.
What are the key properties of 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 527.77 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 71483484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).