(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide

C27H26F8N2O5S2 — CID 122679100

IUPAC(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)N1CC[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/C27H26F8N2O5S2/c28-19-3-5-20(6-4-19)44(41,42)24-10-11-37(23(38)36-14-16-9-12-43(39,40)15-16)22(24)8-1-17-13-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,13,16,22H,1,8-12,14-15H2,(H,36,38)/t16?,22-,24-/m1/s1
InChIKeyFGXHDTAXBYJCLZ-QOPVDAPCSA-N
MW674.63 g/mol
LogP4.95
Rot. Bonds5

About (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide

(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide (PubChem CID 122679100) has the molecular formula C27H26F8N2O5S2 and a molecular weight of 674.63 g/mol. Its IUPAC name is (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide.

Molecular Properties

Compound Name(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide
PubChem CID122679100
Molecular FormulaC27H26F8N2O5S2
Molecular Weight674.63 g/mol
Exact Mass674.12
IUPAC Name(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)N1CC[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/C27H26F8N2O5S2/c28-19-3-5-20(6-4-19)44(41,42)24-10-11-37(23(38)36-14-16-9-12-43(39,40)15-16)22(24)8-1-17-13-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,13,16,22H,1,8-12,14-15H2,(H,36,38)/t16?,22-,24-/m1/s1
InChIKeyFGXHDTAXBYJCLZ-QOPVDAPCSA-N
XLogP4.95
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide?
The IUPAC name of (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide (CID 122679100) is (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide.
What is the SMILES notation for (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide?
The canonical SMILES for (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide is O=C(NCC1CCS(=O)(=O)C1)N1CC[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 (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide?
The InChIKey is FGXHDTAXBYJCLZ-QOPVDAPCSA-N. The full InChI is InChI=1S/C27H26F8N2O5S2/c28-19-3-5-20(6-4-19)44(41,42)24-10-11-37(23(38)36-14-16-9-12-43(39,40)15-16)22(24)8-1-17-13-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,13,16,22H,1,8-12,14-15H2,(H,36,38)/t16?,22-,24-/m1/s1.
What are the key properties of (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide?
(3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide has a molecular weight of 674.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-N-[(1,1-dioxothiolan-3-yl)methyl]-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-carboxamide is sourced from PubChem (CID 122679100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).