N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C25H32N4O8S — CID 54050095

About N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54050095) has the molecular formula C25H32N4O8S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 54050095
• Molecular Formula: C25H32N4O8S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])C[C@@H]1O
• InChI: InChI=1S/C25H32N4O8S/c1-16(2)12-19(27-24(31)17-8-9-21-22(13-17)37-15-36-21)25(32)26-18-6-5-10-28(14-20(18)30)38(34,35)23-7-3-4-11-29(23)33/h3-4,7-9,11,13,16,18-20,30H,5-6,10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)/t18?,19?,20-/m0/s1
• InChIKey: LSGOJRISYXBOPT-MHJFOBGBSA-N
• XLogP: 0.52
• TPSA: 161.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 54050095) is N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])C[C@@H]1O.

What is the InChIKey of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is LSGOJRISYXBOPT-MHJFOBGBSA-N. The full InChI is InChI=1S/C25H32N4O8S/c1-16(2)12-19(27-24(31)17-8-9-21-22(13-17)37-15-36-21)25(32)26-18-6-5-10-28(14-20(18)30)38(34,35)23-7-3-4-11-29(23)33/h3-4,7-9,11,13,16,18-20,30H,5-6,10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)/t18?,19?,20-/m0/s1.

What are the key properties of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54050095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).