1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene

C27H29FN2O2S — CID 143661871

IUPAC1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
SMILESCCc1ccccc1S(=O)(=O)CC.Fc1ccc(-n2ncc3c2C=C2CCC4CC24C3)cc1
InChIInChI=1S/C17H15FN2.C10H14O2S/c18-14-3-5-15(6-4-14)20-16-7-12-1-2-13-9-17(12,13)8-11(16)10-19-20;1-3-9-7-5-6-8-10(9)13(11,12)4-2/h3-7,10,13H,1-2,8-9H2;5-8H,3-4H2,1-2H3
InChIKeyIFYIUEHWZCMPLY-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.79
Rot. Bonds4

About 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene

1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene (PubChem CID 143661871) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene.

Molecular Properties

Compound Name1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
PubChem CID143661871
Molecular FormulaC27H29FN2O2S
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Name1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
SMILESCCc1ccccc1S(=O)(=O)CC.Fc1ccc(-n2ncc3c2C=C2CCC4CC24C3)cc1
InChIInChI=1S/C17H15FN2.C10H14O2S/c18-14-3-5-15(6-4-14)20-16-7-12-1-2-13-9-17(12,13)8-11(16)10-19-20;1-3-9-7-5-6-8-10(9)13(11,12)4-2/h3-7,10,13H,1-2,8-9H2;5-8H,3-4H2,1-2H3
InChIKeyIFYIUEHWZCMPLY-UHFFFAOYSA-N
XLogP5.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
CID 143661755
(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 52934497
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 142455647
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
N-[[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl]cyclopropanesulfonamide
CID 71096625
2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid
CID 86669844
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
CID 58242825
1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096830
(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 70645416
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The IUPAC name of 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene (CID 143661871) is 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene.
What is the SMILES notation for 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The canonical SMILES for 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene is CCc1ccccc1S(=O)(=O)CC.Fc1ccc(-n2ncc3c2C=C2CCC4CC24C3)cc1.
What is the InChIKey of 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The InChIKey is IFYIUEHWZCMPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2.C10H14O2S/c18-14-3-5-15(6-4-14)20-16-7-12-1-2-13-9-17(12,13)8-11(16)10-19-20;1-3-9-7-5-6-8-10(9)13(11,12)4-2/h3-7,10,13H,1-2,8-9H2;5-8H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene has a molecular weight of 464.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene is sourced from PubChem (CID 143661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).