N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide

C22H26ClN5O5S — CID 123370386

About N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide

N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide (PubChem CID 123370386) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide
• PubChem CID: 123370386
• Molecular Formula: C22H26ClN5O5S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.13
• IUPAC Name: N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc(Cl)c2-c2cc(OCCN3CCOCC3)c(C(N)=NN)o2)cc1
• InChI: InChI=1S/C22H26ClN5O5S/c1-15-2-4-16(5-3-15)34(29,30)28-7-6-17(23)20(28)18-14-19(21(33-18)22(24)26-25)32-13-10-27-8-11-31-12-9-27/h2-7,14H,8-13,25H2,1H3,(H2,24,26)
• InChIKey: CUEUVSNRYLEFLT-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide?

The IUPAC name of N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide (CID 123370386) is N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide.

What is the SMILES notation for N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide?

The canonical SMILES for N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide is Cc1ccc(S(=O)(=O)n2ccc(Cl)c2-c2cc(OCCN3CCOCC3)c(C(N)=NN)o2)cc1.

What is the InChIKey of N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide?

The InChIKey is CUEUVSNRYLEFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-15-2-4-16(5-3-15)34(29,30)28-7-6-17(23)20(28)18-14-19(21(33-18)22(24)26-25)32-13-10-27-8-11-31-12-9-27/h2-7,14H,8-13,25H2,1H3,(H2,24,26).

What are the key properties of N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide?

N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide has a molecular weight of 508.00 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-(2-morpholin-4-ylethoxy)furan-2-carboximidamide is sourced from PubChem (CID 123370386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).