(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene

C26H31NO2S — CID 16724304

IUPAC(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
SMILESCc1ccc(C2=C3CN(S(=O)(=O)c4c(C)cc(C)cc4C)C(C(C)C)C=C3C2)cc1
InChIInChI=1S/C26H31NO2S/c1-16(2)25-14-22-13-23(21-9-7-17(3)8-10-21)24(22)15-27(25)30(28,29)26-19(5)11-18(4)12-20(26)6/h7-12,14,16,25H,13,15H2,1-6H3
InChIKeyWMWOEZVUQWWCEF-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.73
Rot. Bonds4

About (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene

(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene (PubChem CID 16724304) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene.

Molecular Properties

Compound Name(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
PubChem CID16724304
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
SMILESCc1ccc(C2=C3CN(S(=O)(=O)c4c(C)cc(C)cc4C)C(C(C)C)C=C3C2)cc1
InChIInChI=1S/C26H31NO2S/c1-16(2)25-14-22-13-23(21-9-7-17(3)8-10-21)24(22)15-27(25)30(28,29)26-19(5)11-18(4)12-20(26)6/h7-12,14,16,25H,13,15H2,1-6H3
InChIKeyWMWOEZVUQWWCEF-UHFFFAOYSA-N
XLogP5.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene with MolForge

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Related Compounds

(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile
CID 16724300
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
CID 11093403
4-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146627881
2-(cyclopentylidenemethyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 134999674
3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 159892506
N-methyl-N-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 991663
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 112810098
(4S)-4-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 7298517
(2S)-1-(benzenesulfonyl)-2-phenyl-3-(2,4,6-trimethylphenyl)sulfonylimidazolidine
CID 1036909
(2S)-2-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 82756064
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The IUPAC name of (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene (CID 16724304) is (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene.
What is the SMILES notation for (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The canonical SMILES for (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene is Cc1ccc(C2=C3CN(S(=O)(=O)c4c(C)cc(C)cc4C)C(C(C)C)C=C3C2)cc1.
What is the InChIKey of (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The InChIKey is WMWOEZVUQWWCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-16(2)25-14-22-13-23(21-9-7-17(3)8-10-21)24(22)15-27(25)30(28,29)26-19(5)11-18(4)12-20(26)6/h7-12,14,16,25H,13,15H2,1-6H3.
What are the key properties of (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
(4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene has a molecular weight of 421.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(4-methylphenyl)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene is sourced from PubChem (CID 16724304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).