(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide

C28H28F7N3O4S2 — CID 145184254

IUPAC(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
SMILESC=C(C)c1ccc(S(=O)(=O)[C@@]23CCN(C(=O)NN4CCS(=O)C4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H28F7N3O4S2/c1-17(2)18-3-7-21(8-4-18)44(41,42)25-11-12-38(24(39)36-37-13-14-43(40)16-37)23(25)10-5-19-15-20(6-9-22(19)25)26(29,27(30,31)32)28(33,34)35/h3-4,6-9,15,23H,1,5,10-14,16H2,2H3,(H,36,39)/t23-,25-,43?/m1/s1
InChIKeyGRLOGNYGBNERAF-XIZVXGNNSA-N
MW667.67 g/mol
LogP5.35
Rot. Bonds5

About (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide

(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide (PubChem CID 145184254) has the molecular formula C28H28F7N3O4S2 and a molecular weight of 667.67 g/mol. Its IUPAC name is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide.

Molecular Properties

Compound Name(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
PubChem CID145184254
Molecular FormulaC28H28F7N3O4S2
Molecular Weight667.67 g/mol
Exact Mass667.14
IUPAC Name(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
SMILESC=C(C)c1ccc(S(=O)(=O)[C@@]23CCN(C(=O)NN4CCS(=O)C4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H28F7N3O4S2/c1-17(2)18-3-7-21(8-4-18)44(41,42)25-11-12-38(24(39)36-37-13-14-43(40)16-37)23(25)10-5-19-15-20(6-9-22(19)25)26(29,27(30,31)32)28(33,34)35/h3-4,6-9,15,23H,1,5,10-14,16H2,2H3,(H,36,39)/t23-,25-,43?/m1/s1
InChIKeyGRLOGNYGBNERAF-XIZVXGNNSA-N
XLogP5.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide with MolForge

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Related Compounds

4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122678929
4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzenesulfonamide
CID 139386960
1-[(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]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
tert-butyl (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]indole-3-carboxylate
CID 122669223
(2S)-1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-hydroxy-2-iodopropan-1-one
CID 122680795
1-[(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]prop-2-yn-1-one
CID 122678520
1-[(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]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 122678670
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
[(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]-(4-hydroxycyclohexyl)methanone
CID 122678619
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1-acetylazetidin-3-yl)ethanone
CID 122680723
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide (CID 145184254) is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide.
What is the SMILES notation for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The canonical SMILES for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide is C=C(C)c1ccc(S(=O)(=O)[C@@]23CCN(C(=O)NN4CCS(=O)C4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The InChIKey is GRLOGNYGBNERAF-XIZVXGNNSA-N. The full InChI is InChI=1S/C28H28F7N3O4S2/c1-17(2)18-3-7-21(8-4-18)44(41,42)25-11-12-38(24(39)36-37-13-14-43(40)16-37)23(25)10-5-19-15-20(6-9-22(19)25)26(29,27(30,31)32)28(33,34)35/h3-4,6-9,15,23H,1,5,10-14,16H2,2H3,(H,36,39)/t23-,25-,43?/m1/s1.
What are the key properties of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide has a molecular weight of 667.67 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide is sourced from PubChem (CID 145184254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).