[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone

C32H34ClF2NO6S2 — CID 155287980

IUPAC[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone
SMILESCC1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CCS(O)(O)CC1
InChIInChI=1S/C32H34ClF2NO6S2/c1-31(14-17-43(38,39)18-15-31)30(37)36-16-13-32(44(40,41)24-9-6-22(34)7-10-24)26-11-8-23(19-21(26)5-12-29(32)36)42-20-25-27(33)3-2-4-28(25)35/h2-4,6-11,19,29,38-39H,5,12-18,20H2,1H3/t29-,32-/m1/s1
InChIKeyRJTAOKYZRQJXAV-QLWXXVCSSA-N
MW666.21 g/mol
LogP6.96
Rot. Bonds6

About [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone

[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone (PubChem CID 155287980) has the molecular formula C32H34ClF2NO6S2 and a molecular weight of 666.21 g/mol. Its IUPAC name is [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone
PubChem CID155287980
Molecular FormulaC32H34ClF2NO6S2
Molecular Weight666.21 g/mol
Exact Mass665.15
IUPAC Name[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone
SMILESCC1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CCS(O)(O)CC1
InChIInChI=1S/C32H34ClF2NO6S2/c1-31(14-17-43(38,39)18-15-31)30(37)36-16-13-32(44(40,41)24-9-6-22(34)7-10-24)26-11-8-23(19-21(26)5-12-29(32)36)42-20-25-27(33)3-2-4-28(25)35/h2-4,6-11,19,29,38-39H,5,12-18,20H2,1H3/t29-,32-/m1/s1
InChIKeyRJTAOKYZRQJXAV-QLWXXVCSSA-N
XLogP6.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone?
The IUPAC name of [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone (CID 155287980) is [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone.
What is the SMILES notation for [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone?
The canonical SMILES for [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone is CC1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CCS(O)(O)CC1.
What is the InChIKey of [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone?
The InChIKey is RJTAOKYZRQJXAV-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H34ClF2NO6S2/c1-31(14-17-43(38,39)18-15-31)30(37)36-16-13-32(44(40,41)24-9-6-22(34)7-10-24)26-11-8-23(19-21(26)5-12-29(32)36)42-20-25-27(33)3-2-4-28(25)35/h2-4,6-11,19,29,38-39H,5,12-18,20H2,1H3/t29-,32-/m1/s1.
What are the key properties of [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone?
[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone has a molecular weight of 666.21 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dihydroxy-4-methylthian-4-yl)methanone is sourced from PubChem (CID 155287980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).