2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione

C31H31BrN4O8S — CID 146449177

IUPAC2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione
SMILESCO[C@H]1CN2[C@H](CN3C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1OC
InChIInChI=1S/C31H31BrN4O8S/c1-43-26-17-33(45(41,42)28-10-6-5-9-23(28)36(39)40)15-24-29(19-11-13-20(32)14-12-19)25(34(24)18-27(26)44-2)16-35-30(37)21-7-3-4-8-22(21)31(35)38/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27-,29+/m0/s1
InChIKeyJVOBLVAIGDBFHZ-RJPVIBROSA-N
MW699.58 g/mol
LogP3.52
Rot. Bonds8

About 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione

2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione (PubChem CID 146449177) has the molecular formula C31H31BrN4O8S and a molecular weight of 699.58 g/mol. Its IUPAC name is 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione
PubChem CID146449177
Molecular FormulaC31H31BrN4O8S
Molecular Weight699.58 g/mol
Exact Mass698.10
IUPAC Name2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione
SMILESCO[C@H]1CN2[C@H](CN3C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1OC
InChIInChI=1S/C31H31BrN4O8S/c1-43-26-17-33(45(41,42)28-10-6-5-9-23(28)36(39)40)15-24-29(19-11-13-20(32)14-12-19)25(34(24)18-27(26)44-2)16-35-30(37)21-7-3-4-8-22(21)31(35)38/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27-,29+/m0/s1
InChIKeyJVOBLVAIGDBFHZ-RJPVIBROSA-N
XLogP3.52
TPSA139.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione (CID 146449177) is 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione is CO[C@H]1CN2[C@H](CN3C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)[C@@H]2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1OC.
What is the InChIKey of 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?
The InChIKey is JVOBLVAIGDBFHZ-RJPVIBROSA-N. The full InChI is InChI=1S/C31H31BrN4O8S/c1-43-26-17-33(45(41,42)28-10-6-5-9-23(28)36(39)40)15-24-29(19-11-13-20(32)14-12-19)25(34(24)18-27(26)44-2)16-35-30(37)21-7-3-4-8-22(21)31(35)38/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27-,29+/m0/s1.
What are the key properties of 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?
2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione has a molecular weight of 699.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-3,4-dimethoxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 146449177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).