1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C16H27N5O4S — CID 111001011

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111001011) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111001011
• Molecular Formula: C16H27N5O4S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.18
• IUPAC Name: 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC(C)C(C)C
• InChI: InChI=1S/C16H27N5O4S/c1-5-17-16(20-13(4)12(2)3)18-9-10-19-26(24,25)15-8-6-7-14(11-15)21(22)23/h6-8,11-13,19H,5,9-10H2,1-4H3,(H2,17,18,20)
• InChIKey: LULATUFCCILIEB-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
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 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111001011) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC(C)C(C)C.

What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The InChIKey is LULATUFCCILIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-5-17-16(20-13(4)12(2)3)18-9-10-19-26(24,25)15-8-6-7-14(11-15)21(22)23/h6-8,11-13,19H,5,9-10H2,1-4H3,(H2,17,18,20).

What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 385.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111001011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).