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

C29H27BrN4O8S — CID 146449178

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

2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione (PubChem CID 146449178) has the molecular formula C29H27BrN4O8S and a molecular weight of 671.53 g/mol. Its IUPAC name is 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione
• PubChem CID: 146449178
• Molecular Formula: C29H27BrN4O8S
• Molecular Weight: 671.53 g/mol
• Exact Mass: 670.07
• IUPAC Name: 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CC1[C@H](c2ccc(Br)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H](O)[C@@H](O)CN12
• InChI: InChI=1S/C29H27BrN4O8S/c30-18-11-9-17(10-12-18)27-22-13-31(43(41,42)26-8-4-3-7-21(26)34(39)40)15-24(35)25(36)16-32(22)23(27)14-33-28(37)19-5-1-2-6-20(19)29(33)38/h1-12,22-25,27,35-36H,13-16H2/t22-,23?,24+,25-,27+/m0/s1
• InChIKey: XQKDPFLJCXEOHD-QATMJQODSA-N
• XLogP: 2.22
• TPSA: 161.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-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)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione (CID 146449178) is 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-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)-9-(4-bromophenyl)-3,4-dihydroxy-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)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1[C@H](c2ccc(Br)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H](O)[C@@H](O)CN12.

What is the InChIKey of 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?

The InChIKey is XQKDPFLJCXEOHD-QATMJQODSA-N. The full InChI is InChI=1S/C29H27BrN4O8S/c30-18-11-9-17(10-12-18)27-22-13-31(43(41,42)26-8-4-3-7-21(26)34(39)40)15-24(35)25(36)16-32(22)23(27)14-33-28(37)19-5-1-2-6-20(19)29(33)38/h1-12,22-25,27,35-36H,13-16H2/t22-,23?,24+,25-,27+/m0/s1.

What are the key properties of 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione?

2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione has a molecular weight of 671.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4R,8R,9S)-9-(4-bromophenyl)-3,4-dihydroxy-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 146449178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).