[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

C31H31F2NO6S2 — CID 155307781

IUPAC[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4F)cc3CC[C@@H]12
InChIInChI=1S/C31H31F2NO6S2/c32-27-7-4-8-28(33)25(27)20-40-23-10-11-26-22(19-23)9-12-29-31(26,42(38,39)24-5-2-1-3-6-24)15-16-34(29)30(35)21-13-17-41(36,37)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1
InChIKeyXCDAPTGKWJGZPO-BVRKHOPBSA-N
MW615.72 g/mol
LogP4.58
Rot. Bonds6

About [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 155307781) has the molecular formula C31H31F2NO6S2 and a molecular weight of 615.72 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID155307781
Molecular FormulaC31H31F2NO6S2
Molecular Weight615.72 g/mol
Exact Mass615.16
IUPAC Name[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4F)cc3CC[C@@H]12
InChIInChI=1S/C31H31F2NO6S2/c32-27-7-4-8-28(33)25(27)20-40-23-10-11-26-22(19-23)9-12-29-31(26,42(38,39)24-5-2-1-3-6-24)15-16-34(29)30(35)21-13-17-41(36,37)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1
InChIKeyXCDAPTGKWJGZPO-BVRKHOPBSA-N
XLogP4.58
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 155307781) is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4F)cc3CC[C@@H]12.
What is the InChIKey of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is XCDAPTGKWJGZPO-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H31F2NO6S2/c32-27-7-4-8-28(33)25(27)20-40-23-10-11-26-22(19-23)9-12-29-31(26,42(38,39)24-5-2-1-3-6-24)15-16-34(29)30(35)21-13-17-41(36,37)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1.
What are the key properties of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 615.72 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-difluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 155307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).