(3aR,9bR)-N-[(1,1-dioxothian-4-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

C28H28F8N2O5S2 — CID 122678686

IUPAC(3aR,9bR)-N-[(1,1-dioxothian-4-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)CC1)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/C28H28F8N2O5S2/c29-20-3-5-21(6-4-20)45(42,43)25-11-12-38(24(39)37-16-17-9-13-44(40,41)14-10-17)23(25)8-1-18-15-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,15,17,23H,1,8-14,16H2,(H,37,39)/t23-,25-/m1/s1
InChIKeyOZSZNLKIRBSEAE-ILBGXUMGSA-N
MW688.66 g/mol
LogP5.34
Rot. Bonds5

About (3aR,9bR)-N-[(1,1-dioxothian-4-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-dioxothian-4-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 122678686) has the molecular formula C28H28F8N2O5S2 and a molecular weight of 688.66 g/mol. Its IUPAC name is (3aR,9bR)-N-[(1,1-dioxothian-4-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-dioxothian-4-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 CID122678686
Molecular FormulaC28H28F8N2O5S2
Molecular Weight688.66 g/mol
Exact Mass688.13
IUPAC Name(3aR,9bR)-N-[(1,1-dioxothian-4-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)CC1)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/C28H28F8N2O5S2/c29-20-3-5-21(6-4-20)45(42,43)25-11-12-38(24(39)37-16-17-9-13-44(40,41)14-10-17)23(25)8-1-18-15-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,15,17,23H,1,8-14,16H2,(H,37,39)/t23-,25-/m1/s1
InChIKeyOZSZNLKIRBSEAE-ILBGXUMGSA-N
XLogP5.34
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,9bR)-N-[(1,1-dioxothian-4-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-dioxothian-4-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-dioxothian-4-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 122678686) is (3aR,9bR)-N-[(1,1-dioxothian-4-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-dioxothian-4-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-dioxothian-4-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)CC1)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-dioxothian-4-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 OZSZNLKIRBSEAE-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H28F8N2O5S2/c29-20-3-5-21(6-4-20)45(42,43)25-11-12-38(24(39)37-16-17-9-13-44(40,41)14-10-17)23(25)8-1-18-15-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,15,17,23H,1,8-14,16H2,(H,37,39)/t23-,25-/m1/s1.
What are the key properties of (3aR,9bR)-N-[(1,1-dioxothian-4-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-dioxothian-4-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 688.66 g/mol, XLogP of 5.34, 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-dioxothian-4-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 122678686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).