(2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide

C27H29N3O7S — CID 163876937

About (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide

(2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide (PubChem CID 163876937) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide.

Molecular Properties

• Compound Name: (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide
• PubChem CID: 163876937
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide
• SMILES: CCC[C@H](CO)[NH+]([O-])S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C27H29N3O7S/c1-2-4-20(16-31)30(33)38(34,35)21-10-7-18(8-11-21)22-5-3-6-25(28-22)29-26(32)27(13-14-27)19-9-12-23-24(15-19)37-17-36-23/h3,5-12,15,20,30-31H,2,4,13-14,16-17H2,1H3,(H,28,29,32)/t20-/m1/s1
• InChIKey: PPRXZIDPKLBXDV-HXUWFJFHSA-N
• XLogP: 2.38
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide?

The IUPAC name of (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide (CID 163876937) is (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide.

What is the SMILES notation for (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide?

The canonical SMILES for (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide is CCC[C@H](CO)[NH+]([O-])S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.

What is the InChIKey of (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide?

The InChIKey is PPRXZIDPKLBXDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-2-4-20(16-31)30(33)38(34,35)21-10-7-18(8-11-21)22-5-3-6-25(28-22)29-26(32)27(13-14-27)19-9-12-23-24(15-19)37-17-36-23/h3,5-12,15,20,30-31H,2,4,13-14,16-17H2,1H3,(H,28,29,32)/t20-/m1/s1.

What are the key properties of (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide?

(2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide has a molecular weight of 539.61 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide is sourced from PubChem (CID 163876937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).