N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H18N6O7S — CID 108574055

About N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108574055) has the molecular formula C17H18N6O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 108574055
• Molecular Formula: C17H18N6O7S
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.10
• IUPAC Name: N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
• SMILES: Cc1n[nH]c(C)c1S(=O)(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
• InChI: InChI=1S/C17H18N6O7S/c1-9-15(10(2)21-20-9)31(29,30)19-6-5-18-14(24)8-22-16(25)12-4-3-11(23(27)28)7-13(12)17(22)26/h3-4,7,19H,5-6,8H2,1-2H3,(H,18,24)(H,20,21)
• InChIKey: DZGNVDOYLBANBW-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 184.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108574055) is N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.

What is the InChIKey of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is DZGNVDOYLBANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O7S/c1-9-15(10(2)21-20-9)31(29,30)19-6-5-18-14(24)8-22-16(25)12-4-3-11(23(27)28)7-13(12)17(22)26/h3-4,7,19H,5-6,8H2,1-2H3,(H,18,24)(H,20,21).

What are the key properties of N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?

N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 450.43 g/mol, XLogP of -0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108574055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).