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

C21H31N7O7S — CID 10815936

IUPAC2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
SMILESCCOC1[C@@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=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
InChIKeyLBXFHCTWRZODOA-NBJLRHFZSA-N
MW525.59 g/mol
LogP-0.59
Rot. Bonds9

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 Name2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
PubChem CID10815936
Molecular FormulaC21H31N7O7S
Molecular Weight525.59 g/mol
Exact Mass525.20
IUPAC Name2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
SMILESCCOC1[C@@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=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
InChIKeyLBXFHCTWRZODOA-NBJLRHFZSA-N
XLogP-0.59
TPSA189.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).