N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

C17H25N3O5S — CID 87788117

About N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 87788117) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
• PubChem CID: 87788117
• Molecular Formula: C17H25N3O5S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.15
• IUPAC Name: N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
• SMILES: C#CCOc1ccc(CNNC(=O)[C@@H](NS(C)(=O)=O)C(C)C)cc1OC
• InChI: InChI=1S/C17H25N3O5S/c1-6-9-25-14-8-7-13(10-15(14)24-4)11-18-19-17(21)16(12(2)3)20-26(5,22)23/h1,7-8,10,12,16,18,20H,9,11H2,2-5H3,(H,19,21)/t16-/m0/s1
• InChIKey: KSGYVWPWPIJIPU-INIZCTEOSA-N
• XLogP: 0.40
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (CID 87788117) is N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is C#CCOc1ccc(CNNC(=O)[C@@H](NS(C)(=O)=O)C(C)C)cc1OC.

What is the InChIKey of N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The InChIKey is KSGYVWPWPIJIPU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-6-9-25-14-8-7-13(10-15(14)24-4)11-18-19-17(21)16(12(2)3)20-26(5,22)23/h1,7-8,10,12,16,18,20H,9,11H2,2-5H3,(H,19,21)/t16-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 0.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 87788117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).