(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene

C21H20F3NO2S — CID 135005752

IUPAC(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc(S(=O)(=O)N2C=C[C@]3(C)C[C@@H]3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO2S/c1-14-3-9-17(10-4-14)28(26,27)25-12-11-20(2)13-18(20)19(25)15-5-7-16(8-6-15)21(22,23)24/h3-12,18-19H,13H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyPLWFXJISBOWXBH-VAMGGRTRSA-N
MW407.46 g/mol
LogP5.30
Rot. Bonds3

About (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene

(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene (PubChem CID 135005752) has the molecular formula C21H20F3NO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
PubChem CID135005752
Molecular FormulaC21H20F3NO2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc(S(=O)(=O)N2C=C[C@]3(C)C[C@@H]3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO2S/c1-14-3-9-17(10-4-14)28(26,27)25-12-11-20(2)13-18(20)19(25)15-5-7-16(8-6-15)21(22,23)24/h3-12,18-19H,13H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyPLWFXJISBOWXBH-VAMGGRTRSA-N
XLogP5.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione
CID 177426381
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene (CID 135005752) is (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene is Cc1ccc(S(=O)(=O)N2C=C[C@]3(C)C[C@@H]3[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene?
The InChIKey is PLWFXJISBOWXBH-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H20F3NO2S/c1-14-3-9-17(10-4-14)28(26,27)25-12-11-20(2)13-18(20)19(25)15-5-7-16(8-6-15)21(22,23)24/h3-12,18-19H,13H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene?
(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene has a molecular weight of 407.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 135005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).