2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C20H28IN5O4S — CID 111172010

About 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172010) has the molecular formula C20H28IN5O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111172010
• Molecular Formula: C20H28IN5O4S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.09
• IUPAC Name: 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C20H27N5O4S.HI/c1-16(11-12-17-7-4-3-5-8-17)24-20(21-2)22-13-14-23-30(28,29)19-10-6-9-18(15-19)25(26)27;/h3-10,15-16,23H,11-14H2,1-2H3,(H2,21,22,24);1H
• InChIKey: MXZQEXZHPYSULL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	2.68
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172010) is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC(C)CCc1ccccc1.I.

What is the InChIKey of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The InChIKey is MXZQEXZHPYSULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S.HI/c1-16(11-12-17-7-4-3-5-8-17)24-20(21-2)22-13-14-23-30(28,29)19-10-6-9-18(15-19)25(26)27;/h3-10,15-16,23H,11-14H2,1-2H3,(H2,21,22,24);1H.

What are the key properties of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 561.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).