[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate

C42H40BrN3O7S — CID 150160902

IUPAC[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C42H40BrN3O7S/c1-30(47)53-36-25-26-45-38(28-44(27-36)54(50,51)40-20-12-11-19-37(40)46(48)49)41(31-21-23-35(43)24-22-31)39(45)29-52-42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,36,38-39,41H,25-29H2,1H3/t36-,38-,39+,41+/m0/s1
InChIKeyFHKHHYHSMAACHO-ZKVGTJDLSA-N
MW810.77 g/mol
LogP7.53
Rot. Bonds11

About [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate

[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate (PubChem CID 150160902) has the molecular formula C42H40BrN3O7S and a molecular weight of 810.77 g/mol. Its IUPAC name is [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
PubChem CID150160902
Molecular FormulaC42H40BrN3O7S
Molecular Weight810.77 g/mol
Exact Mass809.18
IUPAC Name[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C42H40BrN3O7S/c1-30(47)53-36-25-26-45-38(28-44(27-36)54(50,51)40-20-12-11-19-37(40)46(48)49)41(31-21-23-35(43)24-22-31)39(45)29-52-42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,36,38-39,41H,25-29H2,1H3/t36-,38-,39+,41+/m0/s1
InChIKeyFHKHHYHSMAACHO-ZKVGTJDLSA-N
XLogP7.53
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.77
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The IUPAC name of [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate (CID 150160902) is [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate.
What is the SMILES notation for [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The canonical SMILES for [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate is CC(=O)O[C@H]1CCN2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The InChIKey is FHKHHYHSMAACHO-ZKVGTJDLSA-N. The full InChI is InChI=1S/C42H40BrN3O7S/c1-30(47)53-36-25-26-45-38(28-44(27-36)54(50,51)40-20-12-11-19-37(40)46(48)49)41(31-21-23-35(43)24-22-31)39(45)29-52-42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,36,38-39,41H,25-29H2,1H3/t36-,38-,39+,41+/m0/s1.
What are the key properties of [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
[(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate has a molecular weight of 810.77 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8R,9R,10S)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-10-(trityloxymethyl)-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate is sourced from PubChem (CID 150160902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).