2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide

C20H25N5O4S — CID 142979019

About 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide

2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide (PubChem CID 142979019) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide.

Molecular Properties

• Compound Name: 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide
• PubChem CID: 142979019
• Molecular Formula: C20H25N5O4S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.16
• IUPAC Name: 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NS(N)(=O)=O)c2cc(CC)cc(/C(C)=C\O)c2)cc1
• InChI: InChI=1S/C20H25N5O4S/c1-3-13-8-15(12(2)11-26)10-16(9-13)18(20(27)25-30(23,28)29)24-17-6-4-14(5-7-17)19(21)22/h4-11,18,24,26H,3H2,1-2H3,(H3,21,22)(H,25,27)(H2,23,28,29)/b12-11-
• InChIKey: WAFVVOQMROERTK-QXMHVHEDSA-N
• XLogP: 1.92
• TPSA: 171.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide?

The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide (CID 142979019) is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide.

What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide?

The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NS(N)(=O)=O)c2cc(CC)cc(/C(C)=C\O)c2)cc1.

What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide?

The InChIKey is WAFVVOQMROERTK-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-3-13-8-15(12(2)11-26)10-16(9-13)18(20(27)25-30(23,28)29)24-17-6-4-14(5-7-17)19(21)22/h4-11,18,24,26H,3H2,1-2H3,(H3,21,22)(H,25,27)(H2,23,28,29)/b12-11-.

What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide?

2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide has a molecular weight of 431.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide is sourced from PubChem (CID 142979019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).