N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide

C17H27N5O4S — CID 109452697

About N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide

N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide (PubChem CID 109452697) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
• PubChem CID: 109452697
• Molecular Formula: C17H27N5O4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.18
• IUPAC Name: N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
• SMILES: C/N=C(\NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC(C)(C)C1(C)C
• InChI: InChI=1S/C17H27N5O4S/c1-16(2)12-21(17(16,3)4)15(18-5)19-9-10-20-27(25,26)14-8-6-7-13(11-14)22(23)24/h6-8,11,20H,9-10,12H2,1-5H3,(H,18,19)
• InChIKey: RFJTVWXUBFRRNW-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	1.57
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',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide?

The IUPAC name of N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide (CID 109452697) is N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide.

What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide?

The canonical SMILES for N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide is C/N=C(\NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC(C)(C)C1(C)C.

What is the InChIKey of N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide?

The InChIKey is RFJTVWXUBFRRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-16(2)12-21(17(16,3)4)15(18-5)19-9-10-20-27(25,26)14-8-6-7-13(11-14)22(23)24/h6-8,11,20H,9-10,12H2,1-5H3,(H,18,19).

What are the key properties of N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide?

N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide has a molecular weight of 397.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109452697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).