N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide

C25H28N6O6S — CID 10119676

About N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide

N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide (PubChem CID 10119676) has the molecular formula C25H28N6O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide
• PubChem CID: 10119676
• Molecular Formula: C25H28N6O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1cnc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
• InChI: InChI=1S/C25H28N6O6S/c1-16(2)23(29-24(33)20-14-26-17-8-3-4-9-18(17)27-20)25(34)28-19-10-7-12-30(15-21(19)32)38(36,37)22-11-5-6-13-31(22)35/h3-6,8-9,11,13-14,16,19,23H,7,10,12,15H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: DEHRMRVIZGNVNC-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 165.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
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-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide (CID 10119676) is N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide is CC(C)C(NC(=O)c1cnc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O.

What is the InChIKey of N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide?

The InChIKey is DEHRMRVIZGNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6S/c1-16(2)23(29-24(33)20-14-26-17-8-3-4-9-18(17)27-20)25(34)28-19-10-7-12-30(15-21(19)32)38(36,37)22-11-5-6-13-31(22)35/h3-6,8-9,11,13-14,16,19,23H,7,10,12,15H2,1-2H3,(H,28,34)(H,29,33).

What are the key properties of N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide?

N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10119676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).