2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide

C21H31N7O7S — CID 10815936

About 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide

2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide (PubChem CID 10815936) has the molecular formula C21H31N7O7S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
• PubChem CID: 10815936
• Molecular Formula: C21H31N7O7S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
• SMILES: CCOC1[C@@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CCCN1/C(N)=N/[N+](=O)[O-]
• InChI: InChI=1S/C21H31N7O7S/c1-2-35-20-17(11-7-13-27(20)21(22)24-28(31)32)23-18(29)14-26-12-6-10-16(19(26)30)25-36(33,34)15-8-4-3-5-9-15/h3-5,8-9,16-17,20,25H,2,6-7,10-14H2,1H3,(H2,22,24)(H,23,29)/t16-,17-,20?/m0/s1
• InChIKey: LBXFHCTWRZODOA-NBJLRHFZSA-N
• XLogP: -0.59
• TPSA: 189.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide?

The IUPAC name of 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide (CID 10815936) is 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide is CCOC1[C@@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CCCN1/C(N)=N/[N+](=O)[O-].

What is the InChIKey of 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide?

The InChIKey is LBXFHCTWRZODOA-NBJLRHFZSA-N. The full InChI is InChI=1S/C21H31N7O7S/c1-2-35-20-17(11-7-13-27(20)21(22)24-28(31)32)23-18(29)14-26-12-6-10-16(19(26)30)25-36(33,34)15-8-4-3-5-9-15/h3-5,8-9,16-17,20,25H,2,6-7,10-14H2,1H3,(H2,22,24)(H,23,29)/t16-,17-,20?/m0/s1.

What are the key properties of 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide?

2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide has a molecular weight of 525.59 g/mol, XLogP of -0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 10815936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).