2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide

C24H23ClN4O6S — CID 163138898

About 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide

2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide (PubChem CID 163138898) has the molecular formula C24H23ClN4O6S and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide.

Molecular Properties

• Compound Name: 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide
• PubChem CID: 163138898
• Molecular Formula: C24H23ClN4O6S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([NH+]([O-])O)c1
• InChI: InChI=1S/C24H23ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17,29,32H,10,12-14H2,(H,26,31)/t15-,17-/m0/s1
• InChIKey: JAESGMFRBLVGOQ-RDJZCZTQSA-N
• XLogP: 1.97
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide?

The IUPAC name of 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide (CID 163138898) is 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide.

What is the SMILES notation for 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide?

The canonical SMILES for 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide is O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([NH+]([O-])O)c1.

What is the InChIKey of 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide?

The InChIKey is JAESGMFRBLVGOQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H23ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17,29,32H,10,12-14H2,(H,26,31)/t15-,17-/m0/s1.

What are the key properties of 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide?

2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide has a molecular weight of 530.99 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide is sourced from PubChem (CID 163138898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).