(2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol

C25H27N5O5S — CID 164575251

About (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol

(2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol (PubChem CID 164575251) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol
• PubChem CID: 164575251
• Molecular Formula: C25H27N5O5S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.17
• IUPAC Name: (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol
• SMILES: CC[C@H](CO)N(Cc1ccccc1)Nc1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H27N5O5S/c1-3-20(17-31)28(16-19-7-5-4-6-8-19)27-24-22-13-14-29(25(22)26-15-23(24)30(32)33)36(34,35)21-11-9-18(2)10-12-21/h4-15,20,31H,3,16-17H2,1-2H3,(H,26,27)/t20-/m1/s1
• InChIKey: BDOGLUSTKMGVHI-HXUWFJFHSA-N
• XLogP: 4.09
• TPSA: 130.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.09
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol?

The IUPAC name of (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol (CID 164575251) is (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol.

What is the SMILES notation for (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol?

The canonical SMILES for (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol is CC[C@H](CO)N(Cc1ccccc1)Nc1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol?

The InChIKey is BDOGLUSTKMGVHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-3-20(17-31)28(16-19-7-5-4-6-8-19)27-24-22-13-14-29(25(22)26-15-23(24)30(32)33)36(34,35)21-11-9-18(2)10-12-21/h4-15,20,31H,3,16-17H2,1-2H3,(H,26,27)/t20-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol?

(2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol has a molecular weight of 509.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol is sourced from PubChem (CID 164575251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).