3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide

C24H22F8N2O3S — CID 122679266

IUPAC3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide
SMILESNC(=O)CCN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c25-16-3-5-17(6-4-16)38(36,37)21-10-12-34(11-9-20(33)35)19(21)8-1-14-13-15(2-7-18(14)21)22(26,23(27,28)29)24(30,31)32/h2-7,13,19H,1,8-12H2,(H2,33,35)/t19-,21-/m1/s1
InChIKeyULYUEKJPYPRTPZ-TZIWHRDSSA-N
MW570.50 g/mol
LogP4.68
Rot. Bonds6

About 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide

3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide (PubChem CID 122679266) has the molecular formula C24H22F8N2O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide
PubChem CID122679266
Molecular FormulaC24H22F8N2O3S
Molecular Weight570.50 g/mol
Exact Mass570.12
IUPAC Name3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide
SMILESNC(=O)CCN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c25-16-3-5-17(6-4-16)38(36,37)21-10-12-34(11-9-20(33)35)19(21)8-1-14-13-15(2-7-18(14)21)22(26,23(27,28)29)24(30,31)32/h2-7,13,19H,1,8-12H2,(H2,33,35)/t19-,21-/m1/s1
InChIKeyULYUEKJPYPRTPZ-TZIWHRDSSA-N
XLogP4.68
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide?
The IUPAC name of 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide (CID 122679266) is 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide.
What is the SMILES notation for 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide?
The canonical SMILES for 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide is NC(=O)CCN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide?
The InChIKey is ULYUEKJPYPRTPZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H22F8N2O3S/c25-16-3-5-17(6-4-16)38(36,37)21-10-12-34(11-9-20(33)35)19(21)8-1-14-13-15(2-7-18(14)21)22(26,23(27,28)29)24(30,31)32/h2-7,13,19H,1,8-12H2,(H2,33,35)/t19-,21-/m1/s1.
What are the key properties of 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide?
3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide has a molecular weight of 570.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide is sourced from PubChem (CID 122679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).