N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide

C19H26N4O6S3 — CID 11225841

About N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide

N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 11225841) has the molecular formula C19H26N4O6S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 11225841
• Molecular Formula: C19H26N4O6S3
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.10
• IUPAC Name: N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC[C@@H](NC1=CS(=O)(=O)N=C1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1ccc(C)o1
• InChI: InChI=1S/C19H26N4O6S3/c1-5-13(16-9-8-12(4)29-16)20-15-11-31(25,26)22-18(15)21-14-10-30-19(17(14)24)32(27,28)23(6-2)7-3/h8-11,13,20,24H,5-7H2,1-4H3,(H,21,22)/t13-/m1/s1
• InChIKey: YXINXYWNQBFINM-CYBMUJFWSA-N
• XLogP: 3.12
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.12
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,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide (CID 11225841) is N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide is CC[C@@H](NC1=CS(=O)(=O)N=C1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1ccc(C)o1.

What is the InChIKey of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is YXINXYWNQBFINM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N4O6S3/c1-5-13(16-9-8-12(4)29-16)20-15-11-31(25,26)22-18(15)21-14-10-30-19(17(14)24)32(27,28)23(6-2)7-3/h8-11,13,20,24H,5-7H2,1-4H3,(H,21,22)/t13-/m1/s1.

What are the key properties of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide?

N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 502.64 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 11225841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).