N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C28H26N4O9S — CID 151027712

About N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 151027712) has the molecular formula C28H26N4O9S and a molecular weight of 594.60 g/mol. Its IUPAC name is N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 151027712
• Molecular Formula: C28H26N4O9S
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.14
• IUPAC Name: N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(OCC2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)c([N+](=O)[O-])c1)c1ccccc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H26N4O9S/c33-25-16-9-17(21(11-16)26(25)34)14-40-24-6-5-19(12-22(24)32(36)37)42(38,39)31-28(35)20-3-1-2-4-23(20)41-18-10-15-7-8-29-27(15)30-13-18/h1-8,10,12-13,16-17,21,25-26,33-34H,9,11,14H2,(H,29,30)(H,31,35)/t16-,17?,21-,25+,26-/m1/s1
• InChIKey: LZKCHWJQLGQROA-ZEZCUASCSA-N
• XLogP: 3.14
• TPSA: 193.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 151027712) is N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(OCC2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)c([N+](=O)[O-])c1)c1ccccc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LZKCHWJQLGQROA-ZEZCUASCSA-N. The full InChI is InChI=1S/C28H26N4O9S/c33-25-16-9-17(21(11-16)26(25)34)14-40-24-6-5-19(12-22(24)32(36)37)42(38,39)31-28(35)20-3-1-2-4-23(20)41-18-10-15-7-8-29-27(15)30-13-18/h1-8,10,12-13,16-17,21,25-26,33-34H,9,11,14H2,(H,29,30)(H,31,35)/t16-,17?,21-,25+,26-/m1/s1.

What are the key properties of N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 594.60 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 151027712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).