N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C19H29N5O4S — CID 109443147

About N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443147) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
• PubChem CID: 109443147
• Molecular Formula: C19H29N5O4S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.19
• IUPAC Name: N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC2CCCCC2C1
• InChI: InChI=1S/C19H29N5O4S/c1-2-20-19(23-13-15-6-3-4-7-16(15)14-23)21-10-11-22-29(27,28)18-9-5-8-17(12-18)24(25)26/h5,8-9,12,15-16,22H,2-4,6-7,10-11,13-14H2,1H3,(H,20,21)
• InChIKey: OKXLXKKNBVBUJM-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?

The IUPAC name of N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443147) is N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

What is the SMILES notation for N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?

The canonical SMILES for N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC2CCCCC2C1.

What is the InChIKey of N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?

The InChIKey is OKXLXKKNBVBUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-2-20-19(23-13-15-6-3-4-7-16(15)14-23)21-10-11-22-29(27,28)18-9-5-8-17(12-18)24(25)26/h5,8-9,12,15-16,22H,2-4,6-7,10-11,13-14H2,1H3,(H,20,21).

What are the key properties of N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?

N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 423.54 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).