4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide

C19H25N5O8S3 — CID 135996528

About 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide

4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide (PubChem CID 135996528) has the molecular formula C19H25N5O8S3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide
• PubChem CID: 135996528
• Molecular Formula: C19H25N5O8S3
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.09
• IUPAC Name: 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide
• SMILES: CC[C@@H](/N=C1\NS(=O)(=O)C(S(N)(=O)=O)=C1Nc1cccc(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C19H25N5O8S3/c1-5-12(14-10-9-11(2)32-14)22-18-16(19(33(20,26)27)34(28,29)23-18)21-13-7-6-8-15(17(13)25)35(30,31)24(3)4/h6-10,12,21,25H,5H2,1-4H3,(H,22,23)(H2,20,26,27)/t12-/m1/s1
• InChIKey: GUODTBZIAYUJAY-GFCCVEGCSA-N
• XLogP: 0.90
• TPSA: 201.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide?

The IUPAC name of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide (CID 135996528) is 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide.

What is the SMILES notation for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide?

The canonical SMILES for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide is CC[C@@H](/N=C1\NS(=O)(=O)C(S(N)(=O)=O)=C1Nc1cccc(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide?

The InChIKey is GUODTBZIAYUJAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25N5O8S3/c1-5-12(14-10-9-11(2)32-14)22-18-16(19(33(20,26)27)34(28,29)23-18)21-13-7-6-8-15(17(13)25)35(30,31)24(3)4/h6-10,12,21,25H,5H2,1-4H3,(H,22,23)(H2,20,26,27)/t12-/m1/s1.

What are the key properties of 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide?

4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide has a molecular weight of 547.64 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-sulfonamide is sourced from PubChem (CID 135996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).