N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C21H28N4O6S3 — CID 58597618

About N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 58597618) has the molecular formula C21H28N4O6S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 58597618
• Molecular Formula: C21H28N4O6S3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: Cc1cc([C@H](NC2=CS(=O)(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)oc1C
• InChI: InChI=1S/C21H28N4O6S3/c1-11(2)18(17-8-12(3)13(4)31-17)22-16-10-33(27,28)24-20(16)23-15-9-32-21(19(15)26)34(29,30)25(5)14-6-7-14/h8-11,14,18,22,26H,6-7H2,1-5H3,(H,23,24)/t18-/m1/s1
• InChIKey: KVUMAJHDWUZXIR-GOSISDBHSA-N
• XLogP: 3.43
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 58597618) is N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is Cc1cc([C@H](NC2=CS(=O)(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)oc1C.

What is the InChIKey of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is KVUMAJHDWUZXIR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O6S3/c1-11(2)18(17-8-12(3)13(4)31-17)22-16-10-33(27,28)24-20(16)23-15-9-32-21(19(15)26)34(29,30)25(5)14-6-7-14/h8-11,14,18,22,26H,6-7H2,1-5H3,(H,23,24)/t18-/m1/s1.

What are the key properties of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 528.68 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 58597618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).