N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C22H23N7O7S — CID 126149031

About N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126149031) has the molecular formula C22H23N7O7S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 126149031
• Molecular Formula: C22H23N7O7S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.14
• IUPAC Name: N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C
• InChI: InChI=1S/C22H23N7O7S/c1-12(2)19(24-21(32)13-5-4-6-15(9-13)28(33)34)20-25-26-22(27(20)3)37-11-18(31)23-14-7-8-17(30)16(10-14)29(35)36/h4-10,12,19,30H,11H2,1-3H3,(H,23,31)(H,24,32)/t19-/m0/s1
• InChIKey: AWYAFOIVOUCJJU-IBGZPJMESA-N
• XLogP: 3.19
• TPSA: 195.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126149031) is N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The InChIKey is AWYAFOIVOUCJJU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N7O7S/c1-12(2)19(24-21(32)13-5-4-6-15(9-13)28(33)34)20-25-26-22(27(20)3)37-11-18(31)23-14-7-8-17(30)16(10-14)29(35)36/h4-10,12,19,30H,11H2,1-3H3,(H,23,31)(H,24,32)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 529.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).